Final Magnetic Moment0.003 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-0.113 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. |
Density9.06 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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> | 223.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 355.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 68.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 68.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 273.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 273.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 158.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 197.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 273.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 273.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 205.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 316.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 68.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 55.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 355.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 205.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 167.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 223.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 273.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 158.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 316.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 279.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 316.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 355.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 335.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 273.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 158.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 355.8 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 223.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 335.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 273.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 197.6 |
C (mp-48) | <1 0 1> | <1 1 0> | 335.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 316.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 197.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 205.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 223.6 |
C (mp-66) | <1 1 0> | <1 1 1> | 273.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 316.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
362 | 140 | 140 | 0 | 0 | 0 |
140 | 362 | 140 | 0 | 0 | 0 |
140 | 140 | 362 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.5 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV92 GPa |
Bulk Modulus KV214 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR214 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH214 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmTmRu2 (mp-978539) | 0.0000 | 0.000 | 3 |
Pm2SnPd (mp-864628) | 0.0000 | 0.000 | 3 |
Tm2CuOs (mp-865306) | 0.0000 | 0.000 | 3 |
CrSiRu2 (mp-865791) | 0.0000 | 0.072 | 3 |
TaTiRe2 (mp-867846) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Yb3V (mp-979942) | 0.0000 | 0.458 | 2 |
Si3Se (mp-978501) | 0.0000 | 0.784 | 2 |
Na3Ca (mp-977062) | 0.0000 | 0.076 | 2 |
Li3Mg (mp-976256) | 0.0000 | 0.006 | 2 |
Rb3Dy (mp-975013) | 0.0000 | 0.642 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Tc_pv |
Final Energy/Atom-9.4670 eV |
Corrected Energy-37.8680 eV
-37.8680 eV = -37.8680 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)