Refined crystal structure of SrPrMgRuO6 at 300 K, P2_1/n

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        },
        "atlas": {
          "record_id": "dat:srprmgruo6.iturbe2012.npd.rt",
          "status": "published",
          "evidence": [
            {
              "doc": "doc:thesis-03",
              "md_line": 1223,
              "table": "6.1",
              "status": "thesis-only",
              "cell": {
                "col": "SrPrMgRuO6"
              }
            }
          ],
          "atlas_schema_version": "0.1",
          "note": "raw pattern not yet attached; results are empty by design until data rescue"
        }
      }
    ]
  },
  "atlas": {
    "record_id": "str:srprmgruo6.p21n.300k.iturbe2012",
    "status": "published",
    "evidence": [
      {
        "doc": "doc:thesis-03",
        "md_line": 1223,
        "table": "6.1",
        "status": "thesis-only",
        "cell": {
          "col": "SrPrMgRuO6"
        }
      }
    ],
    "atlas_schema_version": "0.1",
    "refinement": {
      "record_id": "ref:srprmgruo6.p21n.300k.iturbe2012.all-modes",
      "status": "published",
      "evidence": [
        {
          "doc": "doc:thesis-03",
          "md_line": 1223,
          "table": "6.1",
          "status": "thesis-only",
          "cell": {
            "col": "SrPrMgRuO6"
          }
        }
      ],
      "atlas_schema_version": "0.1"
    }
  }
}

id str:srprmgruo6.p21n.300k.iturbe2012 · correct true · measurands unit cell, atomic coordinates, displacement parameters

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

Unit cell · Cell parameters, space group P2_1/n (No. 14)

quantity	symbol	value	u (standard)	unit
a	a	5.5590	0.0001	Å
b	b	5.5559	0.0001	Å
c	c	7.8502	0.0001	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	89.954	0.004	°
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	242.454	0.009	Å³

Atom Sr/Pr (Sr, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Pr)

quantity	symbol	value	u (standard)	unit
x	x	-0.008	0.001
y	y	0.4760	0.0005
z	z	0.748	0.002
B_iso	B_{\mathrm{iso}}	0.63	0.03	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	-0.273	0.001
y	y	0.220	0.001
z	z	-0.033	0.001
B_iso	B_{\mathrm{iso}}	0.70	0.02	Å²

Atom O2 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.794	0.001
y	y	0.285	0.001
z	z	0.033	0.001
B_iso	B_{\mathrm{iso}}	0.70	0.02	Å²

Atom O3 (O, Wyckoff 4e) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.0642	0.0007
y	y	0.0083	0.0007
z	z	0.751	0.001
B_iso	B_{\mathrm{iso}}	0.70	0.02	Å²

Atom Mg (Mg, Wyckoff 2b) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0	0		not reported
y	y	0	0		not reported
z	z	0	0		not reported
B_iso	B_{\mathrm{iso}}	0.04	0.02	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	3.07	%	not reported
r_wp	R_{wp}	4.66	%	not reported
r_exp	R_{exp}	3.89	%	not reported
r_bragg	R_{Bragg}	3.6	%	not reported
chi2	\chi^2	1.43		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:srprmgruo6.iturbe2012.npd.rt · NPD pattern of mat:srprmgruo6 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:srprmgruo6.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.

Atlas extension

record str:srprmgruo6.p21n.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 1223 · table 6.1 · status thesis-only · cell {‘col’: ‘SrPrMgRuO6’}