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-1.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoS2 |
Band Gap1.193 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 88.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 343.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 273.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 282.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 246.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 220.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 61.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 114.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 105.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 211.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 299.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 35.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 176.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 176.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 202.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 167.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 282.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 273.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 334.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 308.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 282.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 361.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.6 |
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 |
---|---|---|---|
MoWS4 (mp-1027335) | 0.0262 | 0.002 | 3 |
Mo2WS6 (mp-1025922) | 0.0062 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.0072 | 0.002 | 3 |
Mo(WS3)2 (mp-1025689) | 0.0133 | 0.002 | 3 |
Mo3WS8 (mp-1027645) | 0.0253 | 0.002 | 3 |
MoW3(SeS3)2 (mp-1029037) | 0.1312 | 0.034 | 4 |
Mo2W(SeS2)2 (mp-1025948) | 0.1316 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.1256 | 0.043 | 4 |
Mo3W(SeS3)2 (mp-1027646) | 0.1322 | 0.034 | 4 |
Mo3W(SeS3)2 (mp-1027472) | 0.1327 | 0.033 | 4 |
WS2 (mp-1028441) | 0.0926 | 0.001 | 2 |
WS2 (mp-1025571) | 0.0902 | 0.001 | 2 |
Te2Mo (mp-1023938) | 0.1188 | 0.001 | 2 |
WS2 (mp-1023925) | 0.1009 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.0834 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.2958 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.2926 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.2970 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.2905 | 0.083 | 5 |
Te2MoWSeS (mp-1029121) | 0.2972 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv S |
Final Energy/Atom-7.6746 eV |
Corrected Energy-73.0517 eV
-73.0517 eV = -69.0710 eV (uncorrected energy) - 3.9808 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)