Final Magnetic Moment0.000 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-1.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb(MoS)3 + MoS2 + 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 234.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 312.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 312.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 312.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 78.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 234.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 234.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 234.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 312.4 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 156.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 234.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 312.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 234.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 156.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 234.3 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 312.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 312.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 312.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 234.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 312.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 78.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 156.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 156.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 234.3 |
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 |
---|---|---|---|
K7(Mo9S11)4 (mp-685514) | 0.5096 | 0.029 | 3 |
CsMo6Se7 (mp-5883) | 0.5504 | 0.012 | 3 |
K2Mo15S19 (mp-553922) | 0.6025 | 0.030 | 3 |
RbMo6Se7 (mp-17030) | 0.5495 | 0.015 | 3 |
K2Mo9S11 (mp-29784) | 0.5628 | 0.021 | 3 |
Mo9Se11 (mp-638048) | 0.6039 | 0.065 | 2 |
Mo9Se11 (mp-299) | 0.6224 | 0.081 | 2 |
Mo15Se19 (mp-568488) | 0.5389 | 0.065 | 2 |
Mo15Se19 (mp-570170) | 0.5110 | 0.064 | 2 |
Mo15S19 (mp-31257) | 0.4946 | 0.082 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mo_pv S |
Final Energy/Atom-7.4732 eV |
Corrected Energy-772.4724 eV
Uncorrected energy = -747.3224 eV
Composition-based energy adjustment (-0.503 eV/atom x 50.0 atoms) = -25.1500 eV
Corrected energy = -772.4724 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)