Final Magnetic Moment0.096 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-0.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 191.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 240.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 240.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 191.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 160.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 240.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 80.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 240.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 191.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 240.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 160.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 240.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 80.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsMo6Se7 (mp-5883) | 0.4425 | 0.012 | 3 |
Rb4Mo21S25 (mp-579861) | 0.5110 | 0.017 | 3 |
Cs5Mo21Se23 (mp-581739) | 0.6106 | 0.000 | 3 |
RbMo6Se7 (mp-17030) | 0.4567 | 0.015 | 3 |
Rb5Mo18S19 (mp-669350) | 0.5200 | 0.004 | 3 |
Mo9Se11 (mp-638048) | 0.3405 | 0.065 | 2 |
Mo9Se11 (mp-299) | 0.5136 | 0.081 | 2 |
Mo15Se19 (mp-568488) | 0.2107 | 0.065 | 2 |
Mo3Se4 (mp-21021) | 0.6473 | 0.061 | 2 |
Mo15S19 (mp-31257) | 0.4371 | 0.082 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se |
Final Energy/Atom-7.2388 eV |
Corrected Energy-492.2389 eV
-492.2389 eV = -492.2389 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)