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-0.139 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. |
Density8.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.001 | 164.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 291.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.004 | 291.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.011 | 246.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.013 | 164.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.023 | 58.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.030 | 291.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.033 | 164.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.048 | 100.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.055 | 246.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.078 | 246.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.098 | 291.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.103 | 291.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.105 | 291.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.109 | 164.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.144 | 58.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.151 | 116.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.152 | 291.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.153 | 164.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.157 | 82.3 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.158 | 100.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.165 | 232.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.175 | 116.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.178 | 164.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.184 | 246.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.213 | 232.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.219 | 174.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.226 | 291.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.245 | 164.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.259 | 291.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.273 | 174.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.283 | 164.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.297 | 291.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.309 | 232.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.314 | 232.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.314 | 246.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.326 | 291.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.330 | 291.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.341 | 246.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.371 | 116.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.371 | 164.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.402 | 174.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.428 | 164.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.472 | 291.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.506 | 174.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.519 | 291.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.532 | 164.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.563 | 246.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.610 | 232.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.614 | 291.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
258 | 159 | 159 | 0 | 0 | 0 |
159 | 258 | 159 | 0 | 0 | 0 |
159 | 159 | 258 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 7.3 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.1 | 0 | 0 |
0 | 0 | 0 | 0 | 15.1 | 0 |
0 | 0 | 0 | 0 | 0 | 15.1 |
Shear Modulus GV60 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
PrCo2 (mp-2085) | 0.0000 | 0.073 | 2 |
HoS2 (mp-16378) | 0.0000 | 1.629 | 2 |
SrAl2 (mp-1638) | 0.0000 | 0.007 | 2 |
YbFe2 (mp-1665) | 0.0000 | 0.095 | 2 |
TiCo2 (mp-695) | 0.0000 | 0.003 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Mo_pv |
Final Energy/Atom-10.2182 eV |
Corrected Energy-61.3095 eV
-61.3095 eV = -61.3095 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)