Final Magnetic Moment0.000 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-0.446 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density5.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + MoSe2 |
Band Gap0.639 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 [164] |
Hall-P 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> | 71.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 256.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 338.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 317.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 71.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 256.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 174.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 235.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 358.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 287.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 338.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 184.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 246.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 194.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 134.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 164.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 266.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 317.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 256.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 225.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 235.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 317.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 133.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 287.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 287.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 123.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 194.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.8 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WSeS (mp-1028663) | 0.0734 | 0.014 | 3 |
Te3W2Se (mp-1028598) | 0.0750 | 0.042 | 3 |
TeWSe (mp-1028589) | 0.0250 | 0.043 | 3 |
Te4W3Se2 (mp-1026356) | 0.0493 | 0.044 | 3 |
Te4Mo3Se2 (mp-1025685) | 0.0631 | 0.025 | 3 |
Te4Mo3WSe4 (mp-1029161) | 0.0081 | 0.091 | 4 |
Te2MoWSe2 (mp-1029144) | 0.0147 | 0.098 | 4 |
Te4MoW3Se4 (mp-1028607) | 0.0140 | 0.105 | 4 |
Te2MoWSe2 (mp-1028597) | 0.0121 | 0.117 | 4 |
Te2MoWSe2 (mp-1029321) | 0.0147 | 0.097 | 4 |
Te2Mo (mp-1030319) | 0.1901 | 0.000 | 2 |
WSe2 (mp-1028698) | 0.1845 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.1870 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.1848 | 0.000 | 2 |
Te2Mo (mp-1023938) | 0.1929 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.1478 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.1543 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.1532 | 0.092 | 5 |
Te2MoWSeS (mp-1029213) | 0.1477 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1029306) | 0.1544 | 0.091 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv Se |
Final Energy/Atom-6.2742 eV |
Corrected Energy-75.2904 eV
-75.2904 eV = -75.2904 eV (uncorrected energy)
|
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)