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-0.343 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + MoWSe4 |
Band Gap0.991 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) | <1 0 0> | <0 0 1> | 334.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 324.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 303.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 282.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 177.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 136.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 292.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 209.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 324.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 292.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 313.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 240.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 324.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 292.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 111.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 272.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 62.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 188.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 198.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 104.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.4 |
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 |
---|---|---|---|
Te4W3Se2 (mp-1026350) | 0.0108 | 0.044 | 3 |
Te3W2Se (mp-1028452) | 0.0497 | 0.042 | 3 |
Te4Mo3Se2 (mp-1025733) | 0.0134 | 0.025 | 3 |
TeMoSe (mp-1030732) | 0.0550 | 0.028 | 3 |
Te3Mo2Se (mp-1030721) | 0.0574 | 0.021 | 3 |
Te4Mo2WSe2 (mp-1025781) | 0.0204 | 0.085 | 4 |
Te4Mo2WSe2 (mp-1025752) | 0.0191 | 0.084 | 4 |
Te4Mo(WSe)2 (mp-1025732) | 0.0066 | 0.068 | 4 |
Te4Mo(WSe)2 (mp-1025729) | 0.0180 | 0.093 | 4 |
Te4Mo(WSe)2 (mp-1025598) | 0.0076 | 0.068 | 4 |
WSe2 (mp-1028698) | 0.2279 | 0.000 | 2 |
WS2 (mp-1028441) | 0.2129 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.2282 | 0.000 | 2 |
WS2 (mp-1025571) | 0.2153 | 0.001 | 2 |
WS2 (mp-1023925) | 0.2244 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.1375 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1321 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1374 | 0.083 | 5 |
TeMoWSe2S (mp-1029116) | 0.1331 | 0.104 | 5 |
Te2Mo3W(Se2S)2 (mp-1030827) | 0.1350 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se |
Final Energy/Atom-6.3664 eV |
Corrected Energy-59.9299 eV
Uncorrected energy = -57.2979 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -59.9299 eV
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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)