Symmetry-mode decomposition of CaPr2CuTi2O9 at 300 K

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            "atlas": {
              "uncertainty_reported": [
                true,
                true,
                true,
                true
              ],
              "reported_as": [
                "0.203(2)",
                "0.789(2)",
                "0.459(1)",
                "0.7(2)"
              ]
            }
          },
          {
            "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#reliability",
            "name": "Rietveld reliability factors",
            "description": "As reported; no uncertainties",
            "quantities": [
              "chi2"
            ],
            "symbols": [
              "$\\chi^2$"
            ],
            "units": [
              "1"
            ],
            "values": [
              [
                1.74
              ]
            ],
            "standard_uncertainties": [
              [
                0.0
              ]
            ],
            "atlas": {
              "uncertainty_reported": [
                false
              ],
              "reported_as": [
                "1.74"
              ]
            }
          }
        ],
        "measurands": [
          "unit cell",
          "atomic coordinates",
          "displacement parameters"
        ],
        "source": {
          "id": "ref:capr2cuti2o9.pbnm.300k.iturbe2012.all-modes",
          "name": "Rietveld refinement (FullProf, symmetry-mode)",
          "description": "",
          "model": "Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes",
          "influence_quantities": [
            {
              "id": "str:capr2cuti2o9.pbnm.300k.iturbe2012#T",
              "name": "Temperature",
              "description": "Temperature of the measurement as reported (uncertainty not reported)",
              "quantities": [
                "Temperature"
              ],
              "symbols": [
                "$T$"
              ],
              "units": [
                "K"
              ],
              "values": [
                [
                  300.0
                ]
              ],
              "standard_uncertainties": [
                [
                  0.0
                ]
              ],
              "atlas": {
                "uncertainty_reported": [
                  false
                ],
                "reported_as": [
                  "300"
                ]
              }
            }
          ],
          "input_quantities": [
            {
              "id": "dat:capr2cuti2o9.iturbe2012.npd.rt",
              "changelog": [
                {
                  "timestamp": "2026-09-30T05:59:03+00:00",
                  "user": "perovskite-atlas/fer_export.py",
                  "description": "Dataset stub. Generated from atlas records at git 98609f0."
                }
              ],
              "description": "NPD pattern of mat:capr2cuti2o9 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)",
              "correct": true,
              "state": [],
              "results": [],
              "measurands": [
                "diffraction pattern"
              ],
              "source": {
                "id": "ins:ill-d2b",
                "name": "D2B high-resolution neutron powder diffractometer",
                "description": "",
                "model": "powder diffraction",
                "influence_quantities": [],
                "input_quantities": []
              },
              "atlas": {
                "record_id": "dat:capr2cuti2o9.iturbe2012.npd.rt",
                "status": "published",
                "evidence": [
                  {
                    "doc": "doc:thesis-03",
                    "md_line": 2120,
                    "table": "10.2",
                    "status": "thesis-only"
                  }
                ],
                "atlas_schema_version": "0.1",
                "note": "raw pattern not yet attached; results are empty by design until data rescue"
              }
            }
          ]
        },
        "atlas": {
          "record_id": "str:capr2cuti2o9.pbnm.300k.iturbe2012",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 2120,
              "table": "10.2",
              "status": "thesis-only"
            }
          ],
          "atlas_schema_version": "0.1",
          "refinement": {
            "record_id": "ref:capr2cuti2o9.pbnm.300k.iturbe2012.all-modes",
            "status": "published",
            "evidence": [
              {
                "doc": "doc:thesis-03",
                "md_line": 2120,
                "table": "10.2",
                "status": "thesis-only"
              }
            ],
            "atlas_schema_version": "0.1"
          }
        }
      }
    ]
  },
  "atlas": {
    "record_id": "mod:capr2cuti2o9.pbnm.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 2093,
        "table": "10.1",
        "status": "thesis-only",
        "cell": {
          "col": "NPD"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "irreps": [
      {
        "label": "R4+",
        "k_vector": "(1/2,1/2,1/2)",
        "dimension": 1,
        "isotropy_subgroup": "Imma",
        "amplitude": "1.20(1)",
        "primary": true,
        "physical": "antiphase octahedral tilt"
      },
      {
        "label": "R5+",
        "k_vector": "(1/2,1/2,1/2)",
        "dimension": 2,
        "isotropy_subgroup": "Imma",
        "amplitude": "0.03(1)",
        "physical": "octahedral deformation"
      },
      {
        "label": "X5+",
        "k_vector": "(0,1/2,0)",
        "dimension": 2,
        "isotropy_subgroup": "Cmcm",
        "amplitude": "0.24(1)",
        "physical": "A-site antipolar displacement"
      },
      {
        "label": "M2+",
        "k_vector": "(1/2,1/2,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mbm",
        "amplitude": "0.01(1)",
        "physical": "octahedral deformation"
      },
      {
        "label": "M3+",
        "k_vector": "(1/2,1/2,0)",
        "dimension": 1,
        "isotropy_subgroup": "P4/mbm",
        "amplitude": "1.03(1)",
        "primary": true,
        "physical": "in-phase octahedral tilt"
      }
    ]
  }
}

id mod:capr2cuti2o9.pbnm.300k.iturbe2012 · correct true · measurands mode amplitudes

Open in the atlas Download fer JSON

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

Symmetry-mode amplitudes by irrep · Global amplitude per irreducible representation of the parent Pm-3m; convention amplimodes-cell; primary: R4+, M3+

quantity	symbol	value	u (standard)	unit
R4+	A(R4+)	1.20	0.01	Å
R5+	A(R5+)	0.03	0.01	Å
X5+	A(X5+)	0.24	0.01	Å
M2+	A(M2+)	0.01	0.01	Å
M3+	A(M3+)	1.03	0.01	Å

Source

Symmetry-mode decomposition (AMPLIMODES) · model: Projection of the refined structure onto symmetry-adapted modes of the parent Pm-3m; normalization amplimodes-cell

Input quantities

str:capr2cuti2o9.pbnm.300k.iturbe2012 · Refined crystal structure of CaPr2CuTi2O9 at 300 K, Pbnm · own page

id str:capr2cuti2o9.pbnm.300k.iturbe2012 · correct true · measurands unit cell, atomic coordinates, displacement parameters

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

Unit cell · Cell parameters, space group Pbnm (No. 62)

quantity	symbol	value	u (standard)	unit
a	a	5.4821	0.0001	Å
b	b	5.5942	0.0001	Å
c	c	7.6869	0.0001	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

Atom Ca/Pr (Ca, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65

quantity	symbol	value	u (standard)	unit
x	x	-0.0069	0.0005
y	y	-0.0452	0.0003
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	0.34	0.05	Å²

Atom Cu/Ti (Cu, Wyckoff 4b) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed

quantity	symbol	value	unit
x	x	0.5		not reported
y	y	0		not reported
z	z	0		not reported
B_iso	B_{\mathrm{iso}}	0.5	Å²	not reported

Atom O1 (O, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.423	0.003
y	y	0.019	0.002
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	0.7	0.2	Å²

Atom O2 (O, Wyckoff 8d) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.203	0.002
y	y	0.789	0.002
z	z	0.459	0.001
B_iso	B_{\mathrm{iso}}	0.7	0.2	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	u (standard)	unit
chi2	\chi^2	1.74	0		not reported

Source

Rietveld refinement (FullProf, symmetry-mode) · model: Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes

Influence quantities

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Input quantities

dat:capr2cuti2o9.iturbe2012.npd.rt · NPD pattern of mat:capr2cuti2o9 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:capr2cuti2o9.iturbe2012.npd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

D2B high-resolution neutron powder diffractometer · model: powder diffraction

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Dataset stub. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Refined structure. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Mode decomposition. Generated from atlas records at git 98609f0.

Atlas extension

record mod:capr2cuti2o9.pbnm.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 2093 · table 10.1 · status thesis-only · cell {‘col’: ‘NPD’}