Final Magnetic Moment0.003 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-0.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density5.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2W + WS2 |
Band Gap0.130 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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> | 71.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 253.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 335.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 243.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 314.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 132.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 253.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 172.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 324.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 162.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 355.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 335.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 162.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 182.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 243.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 243.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 192.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 233.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 284.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 263.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 314.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 253.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 132.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 223.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 253.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 314.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 132.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 284.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 60.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 121.8 |
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 |
---|---|---|---|
TeMoS (mp-1030461) | 0.0930 | 0.078 | 3 |
Te3Mo2S (mp-1030274) | 0.0828 | 0.060 | 3 |
Te3W2S (mp-1028755) | 0.0758 | 0.083 | 3 |
TeWS (mp-1028604) | 0.1023 | 0.097 | 3 |
Te4Mo3S2 (mp-1025769) | 0.0191 | 0.070 | 3 |
Te2Mo2SeS (mp-1030459) | 0.0420 | 0.055 | 4 |
Te4Mo(WS)2 (mp-1026352) | 0.0085 | 0.129 | 4 |
Te4Mo2WS2 (mp-1025743) | 0.0439 | 0.120 | 4 |
Te4Mo(WS)2 (mp-1025710) | 0.0055 | 0.083 | 4 |
Te4Mo2WS2 (mp-1025654) | 0.0180 | 0.074 | 4 |
WS2 (mp-1028441) | 0.2800 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.2804 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.2814 | 0.000 | 2 |
WS2 (mp-1025571) | 0.2803 | 0.001 | 2 |
MoS2 (mp-1027525) | 0.2814 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.0457 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030404) | 0.0462 | 0.116 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.0431 | 0.098 | 5 |
Te2MoWSeS (mp-1029213) | 0.0467 | 0.083 | 5 |
Te2MoWSeS (mp-1028471) | 0.0463 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te W_pv S |
Final Energy/Atom-6.8867 eV |
Corrected Energy-64.6740 eV
Uncorrected energy = -61.9800 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -64.6740 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)