Final Magnetic Moment0.007 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-0.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + MoWSe4 |
Band Gap0.898 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> | 136.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 167.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 293.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 324.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 303.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 282.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 178.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 314.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 240.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 73.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 199.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 199.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 111.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 272.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 62.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 83.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 199.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 73.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 178.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 293.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 199.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 199.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 104.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.4 |
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) | 0.0170 | 0.044 | 3 |
Te3W2Se (mp-1028452) | 0.0492 | 0.042 | 3 |
Te4Mo3Se2 (mp-1025733) | 0.0152 | 0.025 | 3 |
TeMoSe (mp-1030732) | 0.0641 | 0.028 | 3 |
Te3Mo2Se (mp-1030721) | 0.0565 | 0.021 | 3 |
Te4Mo2WSe2 (mp-1025781) | 0.0069 | 0.085 | 4 |
Te4Mo(WSe)2 (mp-1025732) | 0.0171 | 0.068 | 4 |
Te4Mo(WSe)2 (mp-1025729) | 0.0071 | 0.093 | 4 |
Te4Mo2WSe2 (mp-1025664) | 0.0191 | 0.059 | 4 |
Te4Mo(WSe)2 (mp-1025598) | 0.0167 | 0.068 | 4 |
WSe2 (mp-1028698) | 0.2451 | 0.000 | 2 |
WS2 (mp-1028441) | 0.2287 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.2452 | 0.000 | 2 |
WS2 (mp-1025571) | 0.2308 | 0.001 | 2 |
WS2 (mp-1023925) | 0.2385 | 0.001 | 2 |
TeMoWSe2S (mp-1029116) | 0.1196 | 0.104 | 5 |
TeMoWSe2S (mp-1028959) | 0.1249 | 0.104 | 5 |
TeMoWSe2S (mp-1028939) | 0.1248 | 0.104 | 5 |
Te2MoW3(Se2S)2 (mp-1028911) | 0.1254 | 0.091 | 5 |
Te2Mo3W(Se2S)2 (mp-1030827) | 0.1207 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se |
Final Energy/Atom-6.3417 eV |
Corrected Energy-57.0753 eV
-57.0753 eV = -57.0753 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)