Final Magnetic Moment0.000 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-0.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + MoWSe4 |
Band Gap1.247 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> | 127.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 169.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 296.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 328.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 307.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 74.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 328.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 180.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 264.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 201.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 286.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 296.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 349.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 201.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 106.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 254.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 296.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 296.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 211.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 233.1 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 307.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 275.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 317.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 116.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 275.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 84.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 84.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 201.3 |
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 |
---|---|---|---|
W2Se3S (mp-1028769) | 0.0699 | 0.011 | 3 |
Te4W3Se2 (mp-1026350) | 0.0525 | 0.044 | 3 |
Te3W2Se (mp-1028452) | 0.0065 | 0.042 | 3 |
Te4Mo3Se2 (mp-1025733) | 0.0454 | 0.025 | 3 |
Te3Mo2Se (mp-1030721) | 0.0152 | 0.021 | 3 |
Te6MoW3Se2 (mp-1030448) | 0.0092 | 0.079 | 4 |
Te3MoWSe (mp-1028843) | 0.0090 | 0.053 | 4 |
Te6MoW3Se2 (mp-1028646) | 0.0057 | 0.060 | 4 |
Te6MoW3Se2 (mp-1028433) | 0.0072 | 0.060 | 4 |
Te3MoWSe (mp-1029284) | 0.0027 | 0.053 | 4 |
Te2Mo (mp-1030319) | 0.2498 | 0.000 | 2 |
WS2 (mp-1028441) | 0.2343 | 0.001 | 2 |
WS2 (mp-1025571) | 0.2396 | 0.001 | 2 |
WS2 (mp-1023925) | 0.2510 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.2483 | 0.007 | 2 |
TeMoWSe2S (mp-1029116) | 0.1442 | 0.104 | 5 |
TeMoWSe2S (mp-1028939) | 0.1463 | 0.104 | 5 |
TeMoWSe2S (mp-1027138) | 0.1441 | 0.120 | 5 |
Te2Mo3W(Se2S)2 (mp-1027137) | 0.1455 | 0.103 | 5 |
Te2Mo3W(Se2S)2 (mp-1030827) | 0.1411 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se |
Final Energy/Atom-6.5232 eV |
Corrected Energy-78.2787 eV
-78.2787 eV = -78.2787 eV (uncorrected energy)
|
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)