Final Magnetic Moment0.001 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-0.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density6.07 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 81.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 243.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 162.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 243.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 243.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 243.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 243.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 162.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 243.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 162.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 162.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 162.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 243.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 81.2 |
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) | 0.5155 | 0.012 | 3 |
Rb4Mo21S25 (mp-579861) | 0.5389 | 0.017 | 3 |
RbMo6Se7 (mp-17030) | 0.5406 | 0.015 | 3 |
K2Mo9S11 (mp-29784) | 0.6233 | 0.021 | 3 |
Rb5Mo18S19 (mp-669350) | 0.5655 | 0.004 | 3 |
Mo9Se11 (mp-638048) | 0.3980 | 0.065 | 2 |
Mo9Se11 (mp-299) | 0.5632 | 0.081 | 2 |
Mo15Se19 (mp-570170) | 0.2107 | 0.064 | 2 |
Mo3Se4 (mp-21021) | 0.6398 | 0.061 | 2 |
Mo15S19 (mp-31257) | 0.4589 | 0.082 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv Se |
Final Energy/Atom-7.2372 eV |
Corrected Energy-510.0643 eV
Uncorrected energy = -492.1283 eV
Composition-based energy adjustment (-0.472 eV/atom x 38.0 atoms) = -17.9360 eV
Corrected energy = -510.0643 eV
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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)