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-0.600 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2W + WS2 + MoWSe4 |
Band Gap0.359 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> | 38.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 280.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 280.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 242.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 338.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 184.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 242.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 222.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 242.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 338.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 242.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 271.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 125.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
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-1030461) | 0.0993 | 0.078 | 3 |
Te3W2S (mp-1028755) | 0.1449 | 0.083 | 3 |
TeWS (mp-1028604) | 0.1003 | 0.096 | 3 |
Te4W3S2 (mp-1026362) | 0.1218 | 0.092 | 3 |
Te4Mo3S2 (mp-1025769) | 0.1325 | 0.070 | 3 |
TeMo2Se2S (mp-1026979) | 0.0186 | 0.040 | 4 |
TeW2Se2S (mp-1028729) | 0.0101 | 0.049 | 4 |
TeW2Se2S (mp-1028704) | 0.0206 | 0.049 | 4 |
Te2W3(SeS)2 (mp-1026347) | 0.0406 | 0.065 | 4 |
TeMo2Se2S (mp-1027801) | 0.0146 | 0.040 | 4 |
WSe2 (mp-1028698) | 0.3051 | 0.000 | 2 |
MoSe2 (mp-1025799) | 0.3037 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3030 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.3049 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.3089 | 0.000 | 2 |
TeMoWSe2S (mp-1030526) | 0.0098 | 0.140 | 5 |
Te2MoW3(Se2S)2 (mp-1028570) | 0.0069 | 0.111 | 5 |
TeMoWSe2S (mp-1028528) | 0.0095 | 0.140 | 5 |
TeMoWSe2S (mp-1028416) | 0.0039 | 0.124 | 5 |
Te2Mo3W(Se2S)2 (mp-1027760) | 0.0104 | 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-7.0118 eV |
Corrected Energy-85.4682 eV
-85.4682 eV = -84.1412 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)