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-0.805 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + Te2Mo |
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 |
sign indicates spin ↑ ↓
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> | 37.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 311.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 160.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 226.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 349.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 255.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 330.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 226.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 226.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 179.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 217.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 236.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 122.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 264.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 311.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 330.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 311.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 151.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 302.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 188.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 236.2 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | -0.00 |
0.00 | 1.00 | -0.00 |
-0.00 | -0.00 | 1.00 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te2Mo3S4 (mp-1026020) | 0.0961 | 0.070 | 3 |
Te2Mo3S4 (mp-1025986) | 0.0215 | 0.071 | 3 |
Te2W3S4 (mp-1025690) | 0.0126 | 0.085 | 3 |
TeMo2S3 (mp-1027696) | 0.0548 | 0.060 | 3 |
Te2W3S4 (mp-1025586) | 0.0968 | 0.085 | 3 |
TeW2SeS2 (mp-1028793) | 0.0375 | 0.065 | 4 |
TeW2SeS2 (mp-1028710) | 0.0536 | 0.064 | 4 |
Te2Mo2WS4 (mp-1025932) | 0.0106 | 0.072 | 4 |
Te2Mo2WS4 (mp-1025838) | 0.0053 | 0.121 | 4 |
Te2Mo(WS2)2 (mp-1025715) | 0.0220 | 0.074 | 4 |
WS2 (mp-1028441) | 0.3729 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.3730 | 0.000 | 2 |
WS2 (mp-1025571) | 0.3725 | 0.001 | 2 |
MoSe2 (mp-1023940) | 0.3735 | 0.000 | 2 |
WSe2 (mp-1023933) | 0.3714 | 0.001 | 2 |
TeMoWSeS2 (mp-1027382) | 0.0360 | 0.094 | 5 |
TeMoWSeS2 (mp-1029014) | 0.0429 | 0.056 | 5 |
TeMoWSeS2 (mp-1027759) | 0.0517 | 0.109 | 5 |
Te2Mo3W(SeS2)2 (mp-1027570) | 0.0507 | 0.092 | 5 |
TeMoWSeS2 (mp-1080161) | 0.0486 | 0.092 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv S |
Final Energy/Atom-7.1348 eV |
Corrected Energy-66.8675 eV
-66.8675 eV = -64.2136 eV (uncorrected energy) - 2.6538 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)