Final Magnetic Moment4.714 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 / Atom-0.090 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. |
Density8.70 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.002 | 70.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.002 | 86.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.017 | 162.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.019 | 282.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.023 | 87.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.024 | 336.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.027 | 141.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.029 | 21.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.030 | 318.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.032 | 283.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.033 | 62.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.043 | 318.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.050 | 65.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.053 | 21.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.055 | 75.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.057 | 112.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.062 | 159.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.063 | 195.3 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.064 | 225.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.065 | 112.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.077 | 159.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.078 | 62.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.085 | 141.7 |
CaCO3 (mp-3953) | <1 1 1> | <1 1 1> | 0.094 | 151.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 1> | 0.094 | 86.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.101 | 175.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.107 | 263.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.113 | 62.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.116 | 195.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.135 | 212.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.135 | 106.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.136 | 141.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.139 | 124.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.146 | 62.6 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.168 | 283.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.184 | 283.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.188 | 112.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.193 | 112.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.195 | 62.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.208 | 112.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.210 | 187.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.214 | 336.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.218 | 75.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.233 | 159.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.234 | 283.4 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.234 | 313.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.237 | 12.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.237 | 53.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.242 | 159.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.243 | 65.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
284 | 162 | 162 | 0 | 0 | 0 |
162 | 284 | 162 | 0 | 0 | 0 |
162 | 162 | 284 | 0 | 0 | 0 |
0 | 0 | 0 | 131 | 0 | 0 |
0 | 0 | 0 | 0 | 131 | 0 |
0 | 0 | 0 | 0 | 0 | 131 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 7.7 | 0 | 0 |
0 | 0 | 0 | 0 | 7.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV103 GPa |
Bulk Modulus KV203 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR203 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH203 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.30 |
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 |
Th3Au (mp-979039) | 0.0000 | 0.185 | 2 |
FePt3 (mp-649) | 0.0000 | 0.000 | 2 |
CuAu3 (mp-2103) | 0.0000 | 0.007 | 2 |
Ni3Ge (mp-21008) | 0.0000 | 0.000 | 2 |
UPb3 (mp-19762) | 0.0000 | 0.162 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.000 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ni_pv |
Final Energy/Atom-6.5424 eV |
Corrected Energy-26.1695 eV
-26.1695 eV = -26.1695 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)