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 / Atom0.112 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2W + WS2 + MoWSe4 |
Band Gap0.400 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> | 280.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 280.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 242.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.7 |
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> | 203.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.7 |
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> | 338.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.3 |
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> | 116.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 183.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 242.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 222.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 242.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 338.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 242.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 271.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 125.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TeWS (mp-1028761) | 0.1033 | 0.096 | 3 |
TeWS (mp-1028690) | 0.1111 | 0.096 | 3 |
TeWS (mp-1028526) | 0.1049 | 0.096 | 3 |
Te2Mo3S4 (mp-1025986) | 0.0954 | 0.069 | 3 |
Te2W3S4 (mp-1025690) | 0.1032 | 0.083 | 3 |
TeW2Se2S (mp-1028683) | 0.0423 | 0.050 | 4 |
Te2Mo3(SeS)2 (mp-1025927) | 0.0585 | 0.053 | 4 |
Te2W3(SeS)2 (mp-1025637) | 0.0504 | 0.065 | 4 |
TeMo2SeS2 (mp-1027471) | 0.0757 | 0.052 | 4 |
TeMo2Se2S (mp-1027448) | 0.0409 | 0.040 | 4 |
Te2Mo (mp-1030319) | 0.3402 | 0.000 | 2 |
Te2W (mp-1028586) | 0.3404 | 0.025 | 2 |
WS2 (mp-1028441) | 0.3374 | 0.001 | 2 |
Te2Mo (mp-1025576) | 0.3410 | 0.000 | 2 |
WS2 (mp-1025571) | 0.3401 | 0.001 | 2 |
TeMoWSe2S (mp-1030162) | 0.0052 | 0.125 | 5 |
TeMoWSe2S (mp-1027138) | 0.0161 | 0.120 | 5 |
Te2Mo3W(Se2S)2 (mp-1027137) | 0.0213 | 0.103 | 5 |
TeMoWSe2S (mp-1028439) | 0.0384 | 0.125 | 5 |
Te2Mo3W(Se2S)2 (mp-1030827) | 0.0155 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-7.0111 eV |
Corrected Energy-85.4601 eV
-85.4601 eV = -84.1332 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)