Final Magnetic Moment0.000 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 / Atom0.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.584 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. |
Density6.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo2C + C |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 249.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 124.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 286.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 218.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 152.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 267.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 93.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 110.4 |
C (mp-48) | <1 0 1> | <1 1 0> | 156.1 |
C (mp-48) | <1 1 1> | <1 1 0> | 343.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 124.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 152.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 249.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 176.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 124.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 267.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 249.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 286.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 343.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 264.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 343.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 267.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 198.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 93.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 191.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 267.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 176.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 249.7 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 218.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 191.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 93.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 343.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 267.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 267.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 93.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 114.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 312.1 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 152.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 152.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 38.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 286.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 93.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 249.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 331.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 176.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
298 | 220 | 220 | 0 | 0 | 0 |
220 | 298 | 220 | 0 | 0 | 0 |
220 | 220 | 298 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.0 | -3.8 | -3.8 | 0.0 | -0.0 | 0.0 |
-3.8 | 9.0 | -3.8 | -0.0 | 0.0 | -0.0 |
-3.8 | -3.8 | 9.0 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 213.9 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 0.0 | 213.9 | -0.0 |
0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 213.9 |
Shear Modulus GV18 GPa |
Bulk Modulus KV246 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR246 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH246 GPa |
Elastic Anisotropy7.73 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
TiN (mp-998908) | 0.0000 | 0.301 | 2 |
VN (mp-1001826) | 0.0000 | 0.327 | 2 |
TaN (mp-1009833) | 0.0000 | 0.492 | 2 |
CuN (mp-13117) | 0.0000 | 0.784 | 2 |
HfC (mp-1002124) | 0.0000 | 0.641 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv C |
Final Energy/Atom-9.5368 eV |
Corrected Energy-19.0737 eV
-19.0737 eV = -19.0737 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)