Final Magnetic Moment3.000 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 / Atom3.518 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom3.518 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. |
Density0.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP |
Band Gap2.053 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.
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] |
---|---|---|---|---|
CdS (mp-672) | <1 1 1> | <1 1 0> | -0.016 | 263.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | -0.015 | 310.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | -0.014 | 186.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | -0.012 | 310.0 |
Si (mp-149) | <1 1 1> | <1 0 0> | -0.012 | 310.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | -0.010 | 186.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | -0.010 | 186.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | -0.008 | 186.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | -0.008 | 87.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | -0.007 | 87.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | -0.007 | 175.3 |
C (mp-48) | <1 1 0> | <1 1 0> | -0.006 | 263.0 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | -0.005 | 214.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | -0.003 | 310.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | -0.003 | 263.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | -0.002 | 310.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | -0.002 | 87.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | -0.002 | 263.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | -0.002 | 87.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | -0.001 | 186.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | -0.000 | 248.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | -0.000 | 310.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | -0.000 | 310.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.000 | 62.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.000 | 310.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.000 | 107.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 107.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.000 | 310.0 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.000 | 310.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.000 | 107.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 62.0 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.000 | 107.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 310.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 107.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.000 | 87.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 107.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.000 | 62.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.000 | 87.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 310.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 248.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 310.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.001 | 248.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 62.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 107.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.001 | 62.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.001 | 310.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.001 | 310.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.001 | 310.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.002 | 175.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.002 | 248.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 0 |
0 | 0 | 0 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1216.5 | 1118.2 | 1118.2 | 0 | 0 | 0 |
1118.2 | -1216.5 | 1118.2 | 0 | 0 | 0 |
1118.2 | 1118.2 | -1216.5 | 0 | 0 | 0 |
0 | 0 | 0 | -51243.1 | 0 | 0 |
0 | 0 | 0 | 0 | -51243.1 | 0 |
0 | 0 | 0 | 0 | 0 | -51243.1 |
Shear Modulus GV-0 GPa |
Bulk Modulus KV0 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH-0 GPa |
Bulk Modulus KVRH0 GPa |
Elastic Anisotropy10.88 |
Poisson's Ratio0.60 |
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 |
Hg3Bi (mp-981387) | 0.0000 | 0.138 | 2 |
Ag3Hg (mp-985443) | 0.0000 | 0.021 | 2 |
Ca3Hg (mp-571484) | 0.0000 | 0.103 | 2 |
NiAg3 (mp-976772) | 0.0000 | 0.190 | 2 |
ZnHg3 (mp-971803) | 0.0000 | 0.128 | 2 |
S (mp-684673) | 0.0000 | 1.301 | 1 |
Kr (mp-612118) | 0.0000 | 0.000 | 1 |
Xe (mp-611517) | 0.0000 | 0.006 | 1 |
Gd (mp-614502) | 0.0000 | 0.048 | 1 |
He (mp-614456) | 0.0000 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P |
Final Energy/Atom-1.8955 eV |
Corrected Energy-1.8955 eV
-1.8955 eV = -1.8955 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)