Final Magnetic Moment0.002 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-0.650 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + WS2 + MoWSe4 |
Band Gap0.369 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> | 280.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 280.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 116.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 241.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 241.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 164.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 241.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.6 |
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> | 241.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.0 |
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> | 135.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 338.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 241.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 183.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 241.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 222.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 241.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 338.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 241.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 270.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 299.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 125.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.6 |
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) | 0.1192 | 0.078 | 3 |
Te3W2S (mp-1028755) | 0.1237 | 0.083 | 3 |
TeWS (mp-1028604) | 0.1212 | 0.097 | 3 |
Te4W3S2 (mp-1026362) | 0.1192 | 0.092 | 3 |
Te4Mo3S2 (mp-1025769) | 0.1278 | 0.070 | 3 |
TeMo2Se2S (mp-1026979) | 0.0580 | 0.040 | 4 |
TeW2Se2S (mp-1028743) | 0.0162 | 0.049 | 4 |
Te2W2SeS (mp-1028732) | 0.0633 | 0.074 | 4 |
TeW2Se2S (mp-1028704) | 0.0619 | 0.049 | 4 |
TeMo2Se2S (mp-1026958) | 0.0138 | 0.040 | 4 |
WSe2 (mp-1028698) | 0.3008 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.3024 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.3002 | 0.000 | 2 |
Te2W (mp-1023942) | 0.3035 | 0.026 | 2 |
Te2Mo (mp-1023938) | 0.3039 | 0.001 | 2 |
TeMoWSe2S (mp-1030578) | 0.0012 | 0.104 | 5 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.0053 | 0.087 | 5 |
Te2MoW3(Se2S)2 (mp-1029078) | 0.0102 | 0.111 | 5 |
Te2Mo3W(Se2S)2 (mp-1030750) | 0.0113 | 0.102 | 5 |
TeMoWSe2S (mp-1080236) | 0.0119 | 0.125 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.8849 eV |
Corrected Energy-86.3564 eV
Uncorrected energy = -82.6184 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 4.0 atoms) = -1.8880 eV
Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV
Corrected energy = -86.3564 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)