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-0.593 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + WS2 + MoWSe4 |
Band Gap0.000 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) | <1 0 1> | <0 0 1> | 282.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 243.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 340.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 184.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 68.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 243.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 233.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 243.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 165.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 243.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 223.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 243.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 126.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 340.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 243.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 272.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 340.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 146.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 311.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 126.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 204.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 194.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 87.6 |
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 |
---|---|---|---|
TeWS (mp-1028761) | 0.0612 | 0.096 | 3 |
TeWS (mp-1028690) | 0.0559 | 0.097 | 3 |
TeWS (mp-1028526) | 0.0416 | 0.097 | 3 |
TeMoS (mp-1027738) | 0.0482 | 0.078 | 3 |
TeWS (mp-1023931) | 0.0608 | 0.096 | 3 |
Te2MoWS2 (mp-1029946) | 0.0445 | 0.118 | 4 |
Te4MoW3S4 (mp-1029166) | 0.0461 | 0.125 | 4 |
Te2Mo3(SeS)2 (mp-1026002) | 0.0149 | 0.053 | 4 |
Te2W3(SeS)2 (mp-1025578) | 0.0164 | 0.066 | 4 |
TeMo2Se2S (mp-1027547) | 0.0378 | 0.040 | 4 |
WS2 (mp-1028441) | 0.3325 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.3345 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3344 | 0.000 | 2 |
WS2 (mp-1025571) | 0.3336 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.3334 | 0.001 | 2 |
Te2Mo2W(SeS)2 (mp-1026027) | 0.0038 | 0.135 | 5 |
Te2Mo2W(SeS)2 (mp-1025933) | 0.0088 | 0.107 | 5 |
Te2Mo2W(SeS)2 (mp-1025772) | 0.0236 | 0.086 | 5 |
Te2MoW2(SeS)2 (mp-1025747) | 0.0253 | 0.088 | 5 |
Te2MoW2(SeS)2 (mp-1025722) | 0.0164 | 0.116 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.9249 eV |
Corrected Energy-63.6514 eV
-63.6514 eV = -62.3245 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)