Final Magnetic Moment-0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.676 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + WS2 + Te2Mo |
Band Gap0.000 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> | 38.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 280.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 280.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 241.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 241.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 241.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 241.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 338.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 241.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 183.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 241.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 222.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 241.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 338.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 241.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 270.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 299.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 125.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.8 |
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.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points68 |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.7358 eV |
Corrected Energy-82.1562 eV
-82.1562 eV = -80.8293 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)