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-0.119 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl22Mo5 + Al |
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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 162.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 115.0 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.000 | 99.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 81.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 298.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.000 | 244.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 99.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.001 | 99.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.003 | 162.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.004 | 287.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.004 | 287.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.007 | 162.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.009 | 287.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.018 | 298.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.019 | 298.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.019 | 298.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.021 | 230.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.025 | 287.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.026 | 162.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.033 | 57.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.034 | 115.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.044 | 162.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.048 | 99.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.073 | 162.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.077 | 162.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.078 | 115.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.081 | 230.1 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.087 | 244.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.096 | 287.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.097 | 287.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.108 | 244.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.111 | 287.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.113 | 162.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.115 | 298.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.119 | 287.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.124 | 298.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.164 | 230.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.167 | 287.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.172 | 244.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.193 | 99.6 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.202 | 298.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.203 | 244.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.216 | 57.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.217 | 287.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.231 | 172.5 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.231 | 298.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.231 | 244.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.233 | 81.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.240 | 287.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.257 | 287.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 53 | 53 | 0 | 0 | 0 |
53 | 169 | 53 | 0 | 0 | 0 |
53 | 53 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 6.9 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 17.8 | 0 | 0 |
0 | 0 | 0 | 0 | 17.8 | 0 |
0 | 0 | 0 | 0 | 0 | 17.8 |
Shear Modulus GV57 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.24 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Mo_pv |
Final Energy/Atom-4.4111 eV |
Corrected Energy-57.3449 eV
-57.3449 eV = -57.3449 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)