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-0.444 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2W + WSe2 + MoWSe4 |
Band Gap0.478 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> | 69.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 247.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 287.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 237.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 188.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 128.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 247.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 168.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 346.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 69.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 247.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 346.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 188.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 247.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 247.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 247.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 128.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 217.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 247.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 307.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 316.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 316.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 307.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 128.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 237.7 |
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 |
---|---|---|---|
TeW2Se3 (mp-1028731) | 0.0170 | 0.029 | 3 |
Te2W3Se4 (mp-1026348) | 0.0347 | 0.036 | 3 |
Te2Mo3Se4 (mp-1025876) | 0.0481 | 0.025 | 3 |
TeMo2Se3 (mp-1027818) | 0.0158 | 0.022 | 3 |
TeMo2Se3 (mp-1027682) | 0.0807 | 0.022 | 3 |
Te2Mo(WSe2)3 (mp-1028748) | 0.0076 | 0.091 | 4 |
TeMoWSe3 (mp-1028531) | 0.0079 | 0.129 | 4 |
TeMoWSe3 (mp-1028434) | 0.0036 | 0.129 | 4 |
Te2Mo3WSe6 (mp-1027658) | 0.0058 | 0.104 | 4 |
TeMoWSe3 (mp-1080188) | 0.0057 | 0.129 | 4 |
WSe2 (mp-1028698) | 0.2031 | 0.000 | 2 |
MoSe2 (mp-1025799) | 0.2113 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.2088 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.2052 | 0.000 | 2 |
WSe2 (mp-1023933) | 0.2140 | 0.001 | 2 |
TeMoWSe2S (mp-1028948) | 0.1472 | 0.104 | 5 |
Te2MoW3(Se2S)2 (mp-1028850) | 0.1413 | 0.111 | 5 |
Te2MoW3(Se2S)2 (mp-1028709) | 0.1469 | 0.090 | 5 |
Te2Mo3W(Se2S)2 (mp-1027721) | 0.1462 | 0.086 | 5 |
TeMoWSe2S (mp-1080189) | 0.1472 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se |
Final Energy/Atom-6.8595 eV |
Corrected Energy-82.3136 eV
-82.3136 eV = -82.3136 eV (uncorrected energy)
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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)