Final Magnetic Moment0.003 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-0.614 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density5.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + WS2 + MoWSe4 |
Band Gap0.546 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> | 38.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 281.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 281.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 242.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 339.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 339.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 96.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 184.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 242.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 223.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 242.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 126.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 339.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 242.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 271.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 310.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 126.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.4 |
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) | 0.0775 | 0.078 | 3 |
TeWS (mp-1028761) | 0.0722 | 0.096 | 3 |
TeWS (mp-1028690) | 0.0698 | 0.096 | 3 |
TeWS (mp-1028526) | 0.0633 | 0.096 | 3 |
TeMoS (mp-1027738) | 0.0704 | 0.078 | 3 |
TeW2Se2S (mp-1028887) | 0.0181 | 0.049 | 4 |
TeW2Se2S (mp-1028683) | 0.0559 | 0.050 | 4 |
Te2Mo3(SeS)2 (mp-1026002) | 0.0439 | 0.053 | 4 |
Te2W3(SeS)2 (mp-1025578) | 0.0368 | 0.065 | 4 |
TeMo2Se2S (mp-1027547) | 0.0144 | 0.040 | 4 |
WSe2 (mp-1028698) | 0.3407 | 0.000 | 2 |
WS2 (mp-1028441) | 0.3391 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.3406 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3386 | 0.000 | 2 |
MoS2 (mp-1027525) | 0.3407 | 0.001 | 2 |
Te2Mo3W(Se2S)2 (mp-1027437) | 0.0138 | 0.103 | 5 |
TeMoWSe2S (mp-1027135) | 0.0137 | 0.120 | 5 |
TeMoWSe2S (mp-1027119) | 0.0027 | 0.140 | 5 |
Te2MoW3(Se2S)2 (mp-1027061) | 0.0051 | 0.127 | 5 |
Te2Mo3W(Se2S)2 (mp-1027461) | 0.0043 | 0.123 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.8490 eV |
Corrected Energy-83.5148 eV
-83.5148 eV = -82.1879 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)