Final Magnetic Moment0.006 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-0.826 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + WS2 + MoWSe4 + MoS2 |
Band Gap0.309 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> | 37.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 312.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 160.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 227.1 |
C (mp-48) | <1 1 1> | <0 0 1> | 350.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 255.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 331.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 331.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 227.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 331.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 293.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 227.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 179.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 350.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 217.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 236.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 123.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 265.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 302.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 189.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.0 |
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 |
---|---|---|---|
Te2Mo3S4 (mp-1026020) | 0.0506 | 0.069 | 3 |
TeW2S3 (mp-1028492) | 0.0858 | 0.069 | 3 |
TeMo2S3 (mp-1027761) | 0.0716 | 0.059 | 3 |
Te2W3S4 (mp-1025690) | 0.1007 | 0.083 | 3 |
Te2W3S4 (mp-1025586) | 0.0536 | 0.082 | 3 |
TeW2SeS2 (mp-1028757) | 0.0165 | 0.062 | 4 |
TeW2SeS2 (mp-1028468) | 0.0320 | 0.063 | 4 |
TeMo2SeS2 (mp-1027765) | 0.0292 | 0.052 | 4 |
TeMo2SeS2 (mp-1027627) | 0.0243 | 0.053 | 4 |
TeMo2SeS2 (mp-1027550) | 0.0094 | 0.052 | 4 |
MoS2 (mp-1025874) | 0.3501 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.3479 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3469 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.3497 | 0.000 | 2 |
MoS2 (mp-1027525) | 0.3477 | 0.001 | 2 |
TeMoWSeS2 (mp-1030289) | 0.0078 | 0.093 | 5 |
Te2MoW3(SeS2)2 (mp-1029140) | 0.0120 | 0.079 | 5 |
TeMoWSeS2 (mp-1027164) | 0.0118 | 0.130 | 5 |
Te2Mo3W(SeS2)2 (mp-1027144) | 0.0062 | 0.092 | 5 |
TeMoWSeS2 (mp-1027093) | 0.0034 | 0.093 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.8811 eV |
Corrected Energy-85.2269 eV
-85.2269 eV = -82.5730 eV (uncorrected energy) - 2.6538 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)