Final Magnetic Moment0.210 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 / Atom0.852 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.852 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. |
Density8.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2 + 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 295.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 295.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 258.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 332.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 295.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 192.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 147.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 110.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 184.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 258.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 184.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 192.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 313.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 221.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 184.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 209.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 256.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 184.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 184.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 104.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 37.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 184.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 295.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 110.9 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 156.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 156.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 110.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 184.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 295.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 313.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 147.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 37.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 64.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 52.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 64.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 52.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 52.3 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 64.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 313.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 209.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 192.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 73.9 |
Au (mp-81) | <1 1 1> | <1 0 0> | 184.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 191 | 191 | 0 | 0 | 0 |
191 | 138 | 191 | 0 | 0 | 0 |
191 | 191 | 138 | 0 | 0 | 0 |
0 | 0 | 0 | -424 | 0 | 0 |
0 | 0 | 0 | 0 | -424 | 0 |
0 | 0 | 0 | 0 | 0 | -424 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-12 | 7 | 7 | 0 | 0 | 0 |
7 | -12 | 7 | 0 | 0 | 0 |
7 | 7 | -12 | 0 | 0 | 0 |
0 | 0 | 0 | -2.4 | 0 | 0 |
0 | 0 | 0 | 0 | -2.4 | 0 |
0 | 0 | 0 | 0 | 0 | -2.4 |
Shear Modulus GV-265 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR-60 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH-163 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy16.93 |
Poisson's Ratio1.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCoSi2 (mp-631694) | 0.0000 | 0.913 | 3 |
ThInAu2 (mp-622041) | 0.0000 | 0.000 | 3 |
Mn2SiRh (mp-1014005) | 0.0000 | 0.323 | 3 |
DyMgAg2 (mp-862680) | 0.0000 | 0.000 | 3 |
Ti2NiIr (mp-865529) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
AlNi3 (mp-672232) | 0.0000 | 0.053 | 2 |
Mn3Al (mp-973149) | 0.0000 | 0.099 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
VFe3 (mp-866134) | 0.0000 | 0.000 | 2 |
CuN (mvc-15374) | 0.0000 | 1.209 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv H |
Final Energy/Atom-8.0917 eV |
Corrected Energy-32.3668 eV
-32.3668 eV = -32.3668 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)