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-1.290 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoS2 |
Band Gap1.251 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 35.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 176.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 140.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 202.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 167.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 140.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 88.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 220.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 281.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 272.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 140.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 334.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 308.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 281.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 316.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 272.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 343.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 360.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 272.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 202.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 281.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 279.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 246.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.0 |
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 |
---|---|---|---|
Mo(WS3)2 (mp-1026034) | 0.0072 | 0.002 | 3 |
Mo2WS6 (mp-1025922) | 0.0028 | 0.002 | 3 |
Mo(WS3)2 (mp-1025689) | 0.0083 | 0.002 | 3 |
Mo3WS8 (mp-1027645) | 0.0267 | 0.002 | 3 |
Mo3WS8 (mp-1027569) | 0.0259 | 0.002 | 3 |
MoW3(SeS3)2 (mp-1029037) | 0.1297 | 0.034 | 4 |
Mo2W(SeS2)2 (mp-1025948) | 0.1311 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025824) | 0.1317 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.1250 | 0.043 | 4 |
Mo3W(SeS3)2 (mp-1027646) | 0.1316 | 0.034 | 4 |
WS2 (mp-1028441) | 0.0899 | 0.001 | 2 |
WS2 (mp-1025571) | 0.0875 | 0.001 | 2 |
Te2Mo (mp-1023938) | 0.1125 | 0.001 | 2 |
WS2 (mp-1023925) | 0.0988 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.0864 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.2959 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.2927 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.2971 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.2902 | 0.083 | 5 |
Te2MoWSeS (mp-1029121) | 0.2971 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv S |
Final Energy/Atom-7.4557 eV |
Corrected Energy-71.0822 eV
-71.0822 eV = -67.1015 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)