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 OrderingNM |
Formation Energy / Atom-0.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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 + MoWSe4 |
Band Gap0.703 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> | 71.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 255.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 337.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 317.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 317.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 255.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 173.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 327.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 358.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 286.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 337.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 184.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 245.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 245.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 194.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 134.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 163.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 286.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 266.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 317.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 255.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 225.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 235.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 317.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 133.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 286.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 286.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 122.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 194.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TeMoSe (mp-1030393) | 0.0081 | 0.028 | 3 |
WSeS (mp-1028663) | 0.0777 | 0.014 | 3 |
TeWSe (mp-1028589) | 0.0182 | 0.043 | 3 |
Te4W3Se2 (mp-1026356) | 0.0539 | 0.044 | 3 |
Te4Mo3Se2 (mp-1025685) | 0.0687 | 0.025 | 3 |
Te2MoWSe2 (mp-1029259) | 0.0106 | 0.078 | 4 |
Te2MoWSe2 (mp-1029144) | 0.0115 | 0.098 | 4 |
Te4MoW3Se4 (mp-1028607) | 0.0107 | 0.105 | 4 |
Te2MoWSe2 (mp-1028597) | 0.0126 | 0.117 | 4 |
Te2MoWSe2 (mp-1029321) | 0.0114 | 0.097 | 4 |
Te2Mo (mp-1030319) | 0.1885 | 0.000 | 2 |
WSe2 (mp-1028698) | 0.1839 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.1858 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.1846 | 0.000 | 2 |
Te2W (mp-1025573) | 0.1920 | 0.026 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.1518 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.1583 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.1566 | 0.092 | 5 |
Te2MoWSeS (mp-1029213) | 0.1515 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1029306) | 0.1578 | 0.091 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se |
Final Energy/Atom-6.4209 eV |
Corrected Energy-80.6271 eV
Uncorrected energy = -77.0511 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 4.0 atoms) = -1.6880 eV
Corrected energy = -80.6271 eV
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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)