Final Magnetic Moment0.009 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-0.764 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + WS2 + MoWSe4 |
Band Gap0.343 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> | 37.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 311.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 160.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 226.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 349.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 179.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 254.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 330.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 226.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 179.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 226.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 179.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 254.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 179.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 217.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 217.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 235.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 122.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 264.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 302.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 188.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 235.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 198.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 141.5 |
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 |
---|---|---|---|
Te2Mo3S4 (mp-1026020) | 0.1351 | 0.070 | 3 |
TeW2S3 (mp-1028512) | 0.0721 | 0.068 | 3 |
TeW2S3 (mp-1028492) | 0.1179 | 0.069 | 3 |
TeMo2S3 (mp-1027761) | 0.1162 | 0.059 | 3 |
Te2W3S4 (mp-1025586) | 0.1280 | 0.082 | 3 |
Te2Mo3WS6 (mp-1027379) | 0.0834 | 0.058 | 4 |
TeW2Se2S (mp-1028821) | 0.1049 | 0.049 | 4 |
Te2Mo(WS2)3 (mp-1027070) | 0.0875 | 0.097 | 4 |
Te2Mo3WS6 (mp-1027916) | 0.0929 | 0.059 | 4 |
TeMoWS3 (mp-1027634) | 0.0644 | 0.097 | 4 |
MoS2 (mp-1025874) | 0.3774 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.3687 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3679 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.3710 | 0.000 | 2 |
MoS2 (mp-1027525) | 0.3752 | 0.001 | 2 |
Te2MoW3(SeS2)2 (mp-1029016) | 0.0424 | 0.078 | 5 |
Te2MoW3(SeS2)2 (mp-1027174) | 0.0593 | 0.115 | 5 |
Te2MoW3(SeS2)2 (mp-1027002) | 0.0565 | 0.115 | 5 |
Te2MoW3(SeS2)2 (mp-1028535) | 0.0455 | 0.078 | 5 |
Te2Mo3W(SeS2)2 (mp-1027530) | 0.0850 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-7.1712 eV |
Corrected Energy-88.7082 eV
-88.7082 eV = -86.0544 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)