Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.547 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + WS2 + MoWSe4 + MoS2 |
Band Gap0.279 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> | 70.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 250.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 290.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 240.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 310.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 130.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 190.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 170.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 350.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 350.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 350.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 280.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 350.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 180.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 180.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 190.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 230.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 280.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 280.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 250.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 250.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 130.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 220.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 250.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 310.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 350.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 310.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 130.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.0 |
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 |
---|---|---|---|
Te3Mo2S (mp-1030274) | 0.0834 | 0.060 | 3 |
Te3W2S (mp-1028755) | 0.0748 | 0.083 | 3 |
Te4W3S2 (mp-1026362) | 0.0899 | 0.092 | 3 |
Te4Mo3S2 (mp-1025769) | 0.0917 | 0.070 | 3 |
TeMoSe (mp-1027683) | 0.1197 | 0.029 | 3 |
Te3MoWS (mp-1029112) | 0.0688 | 0.070 | 4 |
Te2W2SeS (mp-1028732) | 0.0518 | 0.074 | 4 |
Te2Mo2SeS (mp-1026983) | 0.0474 | 0.058 | 4 |
Te2W2SeS (mp-1028445) | 0.0258 | 0.072 | 4 |
Te2Mo2SeS (mp-1030775) | 0.0232 | 0.056 | 4 |
WS2 (mp-1028441) | 0.2814 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.2863 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.2860 | 0.000 | 2 |
WS2 (mp-1025571) | 0.2830 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.2857 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030154) | 0.0241 | 0.117 | 5 |
Te2MoWSeS (mp-1029947) | 0.0141 | 0.121 | 5 |
Te2MoWSeS (mp-1029121) | 0.0241 | 0.084 | 5 |
Te4MoW3(SeS)2 (mp-1028791) | 0.0223 | 0.126 | 5 |
Te2MoWSeS (mp-1080169) | 0.0224 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.5472 eV |
Corrected Energy-82.2048 eV
Uncorrected energy = -78.5668 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -82.2048 eV
|
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)