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-0.792 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + MoWSe4 + MoS2 |
Band Gap0.348 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 MauguinP3m1 [156] |
HallP 3 2" |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 37.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 309.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 159.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 225.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 347.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 112.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 253.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 225.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 328.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 328.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 225.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 300.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 300.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 300.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 366.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 225.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 225.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 178.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 178.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 215.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 215.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 234.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 122.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 300.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 262.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 300.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 187.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 234.6 |
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 |
---|---|---|---|
W2Se3S (mp-1028769) | 0.0180 | 0.011 | 3 |
Mo3(Se2S)2 (mp-1025906) | 0.0376 | 0.013 | 3 |
W3(Se2S)2 (mp-1025599) | 0.0449 | 0.013 | 3 |
MoSeS (mp-1027580) | 0.0564 | 0.014 | 3 |
Mo2Se3S (mp-1027483) | 0.0104 | 0.011 | 3 |
MoWSe3S (mp-1027141) | 0.0058 | 0.113 | 4 |
MoWSe3S (mp-1027139) | 0.0049 | 0.113 | 4 |
MoW3(Se3S)2 (mp-1027096) | 0.0118 | 0.090 | 4 |
Mo3W(Se3S)2 (mp-1027549) | 0.0053 | 0.073 | 4 |
MoWSe3S (mp-1027474) | 0.0062 | 0.113 | 4 |
WS2 (mp-1028441) | 0.1764 | 0.001 | 2 |
WS2 (mp-1025571) | 0.1816 | 0.001 | 2 |
WS2 (mp-1023925) | 0.1930 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.2004 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.1909 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.1883 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1869 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.1897 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1900 | 0.083 | 5 |
TeMoWSe2S (mp-1029116) | 0.1931 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-6.9103 eV |
Corrected Energy-84.2503 eV
-84.2503 eV = -82.9234 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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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)