Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.177 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density10.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.582 eVIn 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. |
Hermann MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 153.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 62.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 51.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 36.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 153.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 217.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 62.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 51.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 36.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 325.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 204.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 253.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 289.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 217.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 289.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 289.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 307.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 250.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 253.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 250.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 255.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 253.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 250.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 204.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 313.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 325.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 153.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 253.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 289.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 289.5 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 62.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 51.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 253.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 325.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 36.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 62.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 51.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 62.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 180.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 188.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 153.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 289.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 153.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
345 | 65 | 65 | 0 | 0 | 0 |
65 | 345 | 65 | 0 | 0 | 0 |
65 | 65 | 345 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 3.1 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV109 GPa |
Bulk Modulus KV158 GPa |
Shear Modulus GR103 GPa |
Bulk Modulus KR158 GPa |
Shear Modulus GVRH106 GPa |
Bulk Modulus KVRH158 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoAsS (mp-16363) | 0.1333 | 0.004 | 3 |
CoAsS (mp-4627) | 0.1496 | 0.001 | 3 |
NiAsSe (mp-10846) | 0.1019 | 0.000 | 3 |
SbIrSe (mp-1095507) | 0.1093 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.1215 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.6249 | 0.000 | 4 |
Li2VSi3O8 (mp-767616) | 0.6070 | 0.092 | 4 |
Li2Co3SnO8 (mp-765424) | 0.6195 | 0.212 | 4 |
Li2Si3NiO8 (mp-767953) | 0.6141 | 0.076 | 4 |
CuAsPtS2 (mp-1078511) | 0.5889 | 0.000 | 4 |
Sb2Au (mp-738) | 0.0403 | 0.000 | 2 |
RhSe2 (mp-983) | 0.0122 | 0.034 | 2 |
RuSe2 (mp-1922) | 0.0399 | 0.000 | 2 |
NiSe2 (mp-20901) | 0.0196 | 0.014 | 2 |
NiAs2 (mp-21873) | 0.0266 | 0.018 | 2 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7416 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7291 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv Se |
Final Energy/Atom-6.2504 eV |
Corrected Energy-75.0048 eV
-75.0048 eV = -75.0048 eV (uncorrected energy)
|
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)