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-0.529 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + WS2 |
Band Gap0.100 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> | 70.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 252.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 333.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 242.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 313.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 131.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 252.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 273.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 171.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 323.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 353.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 333.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 283.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 101.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 182.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 242.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 242.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 192.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 232.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 283.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 283.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 313.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 252.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 131.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 222.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 252.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 313.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.5 |
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 |
---|---|---|---|
TeMoS (mp-1027358) | 0.1008 | 0.078 | 3 |
Te3W2S (mp-1028869) | 0.0819 | 0.084 | 3 |
Te4Mo3S2 (mp-1025937) | 0.0232 | 0.071 | 3 |
Te4W3S2 (mp-1025587) | 0.0135 | 0.093 | 3 |
Te3Mo2S (mp-1027642) | 0.0967 | 0.060 | 3 |
Te2Mo2SeS (mp-1027410) | 0.0529 | 0.057 | 4 |
Te4Mo(WS)2 (mp-1025924) | 0.0231 | 0.130 | 4 |
Te4Mo2WS2 (mp-1025910) | 0.0273 | 0.121 | 4 |
Te4Mo2WS2 (mp-1025891) | 0.0182 | 0.121 | 4 |
Te4Mo(WS)2 (mp-1025691) | 0.0093 | 0.084 | 4 |
WSe2 (mp-1028698) | 0.3590 | 0.000 | 2 |
WS2 (mp-1028441) | 0.3537 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.3598 | 0.000 | 2 |
WS2 (mp-1025571) | 0.3559 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.3554 | 0.007 | 2 |
Te4Mo3W(SeS)2 (mp-1027305) | 0.0491 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1027080) | 0.0491 | 0.116 | 5 |
Te4MoW3(SeS)2 (mp-1026929) | 0.0485 | 0.126 | 5 |
Te2MoWSeS (mp-1026912) | 0.0483 | 0.119 | 5 |
Te2MoWSeS (mp-1080155) | 0.0490 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv S |
Final Energy/Atom-6.5480 eV |
Corrected Energy-60.2586 eV
-60.2586 eV = -58.9316 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)