Final Magnetic Moment0.005 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-0.133 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. |
Density11.01 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] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.000 | 76.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.001 | 26.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 26.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.002 | 76.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.010 | 61.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.019 | 172.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.023 | 76.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.028 | 172.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.028 | 30.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.030 | 43.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.036 | 137.5 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.037 | 185.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.039 | 26.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.044 | 137.5 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.050 | 151.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.052 | 105.9 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.058 | 79.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.060 | 61.1 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.063 | 237.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.065 | 137.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.070 | 86.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.070 | 194.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.079 | 79.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.090 | 30.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.096 | 43.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.113 | 185.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.129 | 151.3 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.136 | 237.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.148 | 76.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.152 | 61.1 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.157 | 237.7 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.159 | 211.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.160 | 129.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.162 | 86.5 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.165 | 105.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.173 | 185.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.195 | 52.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.200 | 259.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.202 | 137.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.212 | 76.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.216 | 194.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.242 | 108.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.247 | 185.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.249 | 336.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.260 | 86.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.260 | 168.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.263 | 105.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.271 | 86.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.273 | 345.8 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.274 | 151.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
385 | 213 | 213 | 0 | 0 | 0 |
213 | 385 | 213 | 0 | 0 | 0 |
213 | 213 | 385 | 0 | 0 | 0 |
0 | 0 | 0 | 168 | 0 | 0 |
0 | 0 | 0 | 0 | 168 | 0 |
0 | 0 | 0 | 0 | 0 | 168 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 4.3 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Shear Modulus GV135 GPa |
Bulk Modulus KV271 GPa |
Shear Modulus GR122 GPa |
Bulk Modulus KR271 GPa |
Shear Modulus GVRH128 GPa |
Bulk Modulus KVRH271 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
FePt3 (mp-649) | 0.0000 | 0.206 | 2 |
MgAg3 (mp-30351) | 0.0000 | 0.023 | 2 |
CuAu3 (mp-2103) | 0.0000 | 0.007 | 2 |
Cu3Pt (mp-12086) | 0.0000 | 0.000 | 2 |
FeNi3 (mp-1063561) | 0.0000 | 0.000 | 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 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ru_pv |
Final Energy/Atom-9.6139 eV |
Corrected Energy-38.4557 eV
-38.4557 eV = -38.4557 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)