Final Magnetic Moment1.000 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 / Atom0.966 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.113 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. |
Density9.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoI2 + Mo |
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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 301.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 120.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 255.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 73.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 301.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 301.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 42.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 60.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 180.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 180.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 221.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 180.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 241.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 170.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 180.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 221.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 341.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 180.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 301.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 213.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 180.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 298.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 213.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 42.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 60.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 73.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 341.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 170.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 180.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 73.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 85.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 221.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 127.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 295.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 213.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 85.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 241.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 341.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 295.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 213.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 213.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 213.2 |
BN (mp-984) | <1 0 1> | <1 1 1> | 221.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 213.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 180.9 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 301.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 180.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 241.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 170.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 139 | 139 | 0 | 0 | 0 |
139 | 227 | 139 | 0 | 0 | 0 |
139 | 139 | 227 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 8.2 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 49.1 | 0 | 0 |
0 | 0 | 0 | 0 | 49.1 | 0 |
0 | 0 | 0 | 0 | 0 | 49.1 |
Shear Modulus GV30 GPa |
Bulk Modulus KV168 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH168 GPa |
Elastic Anisotropy0.76 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyYHg2 (mp-971799) | 0.0000 | 0.009 | 3 |
Si2HgTe (mp-631331) | 0.0000 | 0.716 | 3 |
NpSnRh2 (mp-864834) | 0.0000 | 0.130 | 3 |
TmCdPd2 (mp-865982) | 0.0000 | 0.000 | 3 |
ErSnRu2 (mp-866285) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
CeHg (mp-702) | 0.0000 | 0.000 | 2 |
TmCu (mp-985) | 0.0000 | 0.000 | 2 |
SrCd (mp-30496) | 0.0000 | 0.000 | 2 |
HfIr (mp-1002122) | 0.0000 | 0.042 | 2 |
DyAs (mp-1010161) | 0.0000 | 0.490 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv I |
Final Energy/Atom-7.5491 eV |
Corrected Energy-30.1964 eV
-30.1964 eV = -30.1964 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)