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-0.835 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoSe2 + Te2Mo + MoS2 |
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 |
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> | 37.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 312.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 161.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 227.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 350.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 255.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 218.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 331.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 331.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 227.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 331.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 293.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 227.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 180.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 350.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 218.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 236.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 123.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 236.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 265.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 303.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 189.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 180.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.3 |
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-1030461) | 0.1033 | 0.079 | 3 |
TeWS (mp-1028604) | 0.0993 | 0.099 | 3 |
TeW2S3 (mp-1028492) | 0.1434 | 0.071 | 3 |
TeMo2S3 (mp-1027761) | 0.1431 | 0.060 | 3 |
Te2W3S4 (mp-1025586) | 0.1531 | 0.085 | 3 |
TeMo2Se2S (mp-1026979) | 0.0687 | 0.041 | 4 |
TeW2Se2S (mp-1028729) | 0.0602 | 0.051 | 4 |
TeW2Se2S (mp-1028704) | 0.0579 | 0.051 | 4 |
TeW2SeS2 (mp-1028669) | 0.0205 | 0.064 | 4 |
Te2W3(SeS)2 (mp-1026347) | 0.0647 | 0.067 | 4 |
WSe2 (mp-1028698) | 0.3257 | 0.000 | 2 |
MoSe2 (mp-1025799) | 0.3217 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3223 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.3239 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.3251 | 0.000 | 2 |
Te2Mo3W(SeS2)2 (mp-1030507) | 0.0072 | 0.070 | 5 |
TeMoWSeS2 (mp-1030388) | 0.0111 | 0.071 | 5 |
TeMoWSeS2 (mp-1030268) | 0.0107 | 0.071 | 5 |
Te2Mo3W(SeS2)2 (mp-1026917) | 0.0090 | 0.055 | 5 |
Te2Mo3W(SeS2)2 (mp-1030723) | 0.0096 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv Se S |
Final Energy/Atom-6.7161 eV |
Corrected Energy-83.2466 eV
-83.2466 eV = -80.5928 eV (uncorrected energy) - 2.6538 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)