material

SrOsO3

ID:

mp-867195

DOI:

10.17188/1311851


Material Details

Final Magnetic Moment
1.186 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.088 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.102 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.50 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sr11(OsO6)4 + Os + OsO2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.003 193.2
AlN (mp-661) <0 0 1> <1 1 1> 0.004 110.4
C (mp-66) <1 0 0> <1 0 0> 0.004 63.8
C (mp-48) <0 0 1> <1 1 1> 0.005 110.4
Cu (mp-30) <1 1 0> <1 1 0> 0.007 202.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.014 248.0
BN (mp-984) <1 0 1> <1 1 0> 0.016 180.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.017 67.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.019 271.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.020 63.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.020 202.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.020 15.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.021 143.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.042 63.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.058 165.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.063 207.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.066 63.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.068 90.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.073 79.7
CdS (mp-672) <1 0 0> <1 1 0> 0.078 202.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.080 270.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.089 202.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.089 270.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.090 159.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.092 143.5
InP (mp-20351) <1 1 0> <1 1 0> 0.092 202.9
BN (mp-984) <1 1 0> <1 0 0> 0.092 334.7
InP (mp-20351) <1 0 0> <1 0 0> 0.095 143.5
TiO2 (mp-390) <1 0 0> <1 1 1> 0.096 110.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.097 293.0
CdS (mp-672) <1 1 1> <1 0 0> 0.113 207.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.120 157.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.136 270.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.137 331.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.147 239.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.170 180.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.173 191.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.184 315.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.184 202.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.190 202.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.195 248.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.197 143.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.216 45.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.224 31.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.228 31.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.236 207.2
CdS (mp-672) <1 1 0> <1 1 0> 0.238 202.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.238 318.8
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.252 55.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.265 27.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 132 132 -0 -0 0
132 296 132 0 -0 -0
132 132 296 -0 0 -0
-0 0 -0 52 0 0
-0 -0 0 0 52 0
0 -0 -0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.4 -1.4 0 0 0
-1.4 4.7 -1.4 0 0 0
-1.4 -1.4 4.7 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 19.2
Shear Modulus GV
64 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Os_pv O
Final Energy/Atom
-7.2085 eV
Corrected Energy
-38.1491 eV
-38.1491 eV = -36.0423 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)