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-0.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + Te2W + Te2Mo |
Band Gap0.026 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> | 134.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 257.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 340.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 319.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 257.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 278.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 175.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 165.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 361.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 196.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 288.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 340.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 185.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 247.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 257.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 247.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 268.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 319.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 288.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 226.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 237.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 319.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 134.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 288.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 288.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 185.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 196.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 72.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TeMoS (mp-1027358) | 0.1591 | 0.079 | 3 |
Te3W2S (mp-1028869) | 0.0097 | 0.086 | 3 |
Te4Mo3S2 (mp-1025937) | 0.0611 | 0.072 | 3 |
Te4W3S2 (mp-1025587) | 0.0715 | 0.096 | 3 |
Te3Mo2S (mp-1027642) | 0.0319 | 0.060 | 3 |
Te3MoWS (mp-1030353) | 0.0055 | 0.072 | 4 |
Te6Mo3WS2 (mp-1030337) | 0.0088 | 0.065 | 4 |
Te6MoW3S2 (mp-1030136) | 0.0072 | 0.079 | 4 |
Te6MoW3S2 (mp-1028708) | 0.0056 | 0.079 | 4 |
Te3MoWS (mp-1029322) | 0.0123 | 0.072 | 4 |
Te2Mo (mp-1030319) | 0.3728 | 0.001 | 2 |
Te2W (mp-1028586) | 0.3737 | 0.030 | 2 |
WS2 (mp-1028441) | 0.3697 | 0.001 | 2 |
WS2 (mp-1025571) | 0.3738 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.3699 | 0.009 | 2 |
Te4Mo3W(SeS)2 (mp-1027305) | 0.0936 | 0.075 | 5 |
Te4Mo3W(SeS)2 (mp-1027080) | 0.0972 | 0.095 | 5 |
Te4MoW3(SeS)2 (mp-1026929) | 0.0956 | 0.103 | 5 |
Te2MoWSeS (mp-1026912) | 0.0965 | 0.095 | 5 |
Te2MoWSeS (mp-1080155) | 0.0934 | 0.115 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv S |
Final Energy/Atom-6.5254 eV |
Corrected Energy-79.6320 eV
-79.6320 eV = -78.3050 eV (uncorrected energy) - 1.3269 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)