Final Magnetic Moment2.534 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.148 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density7.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe |
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 |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
ZnO (mp-2133) | <1 1 0> | <1 1 0> | -0.841 | 150.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | -0.804 | 239.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | -0.690 | 66.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | -0.618 | 319.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | -0.607 | 199.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | -0.545 | 319.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | -0.539 | 305.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | -0.500 | 279.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | -0.498 | 279.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | -0.491 | 225.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | -0.468 | 279.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | -0.337 | 263.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | -0.329 | 263.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | -0.309 | 279.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | -0.308 | 132.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | -0.294 | 56.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | -0.280 | 292.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | -0.243 | 161.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | -0.235 | 225.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | -0.208 | 332.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | -0.204 | 131.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | -0.187 | 225.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | -0.170 | 53.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | -0.158 | 281.9 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | -0.142 | 115.1 |
ZnTe (mp-2176) | <1 0 0> | <1 1 1> | -0.138 | 115.1 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | -0.133 | 115.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | -0.131 | 212.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | -0.115 | 131.6 |
CdSe (mp-2691) | <1 0 0> | <1 1 1> | -0.113 | 115.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | -0.110 | 56.4 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | -0.109 | 212.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | -0.108 | 132.9 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | -0.105 | 225.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | -0.099 | 263.2 |
GaSb (mp-1156) | <1 0 0> | <1 1 1> | -0.091 | 115.1 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | -0.087 | 206.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | -0.078 | 206.8 |
PbSe (mp-2201) | <1 0 0> | <1 1 1> | -0.057 | 115.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | -0.041 | 92.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | -0.013 | 172.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | -0.011 | 132.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.000 | 119.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.000 | 169.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 206.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.000 | 119.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.000 | 169.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 66.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.001 | 150.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.002 | 172.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-4 | 262 | 262 | 0 | 0 | 0 |
262 | -4 | 262 | 0 | 0 | 0 |
262 | 262 | -4 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1.9 | 1.9 | 1.9 | 0 | 0 | 0 |
1.9 | -1.9 | 1.9 | 0 | 0 | 0 |
1.9 | 1.9 | -1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 35.3 | 0 | 0 |
0 | 0 | 0 | 0 | 35.3 | 0 |
0 | 0 | 0 | 0 | 0 | 35.3 |
Shear Modulus GV-36 GPa |
Bulk Modulus KV173 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR173 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy-8.29 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.019 | 2 |
Tm3P (mp-971958) | 0.0000 | 0.489 | 2 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.224 | 2 |
W (mp-8641) | 0.0000 | 0.471 | 1 |
Pt (mp-126) | 0.0000 | 0.000 | 1 |
Pd (mp-2) | 0.0000 | 0.000 | 1 |
Co (mp-102) | 0.0000 | 0.016 | 1 |
Tm (mp-10660) | 0.0000 | 0.031 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv |
Final Energy/Atom-8.3217 eV |
Corrected Energy-8.3217 eV
-8.3217 eV = -8.3217 eV (uncorrected energy)
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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)