Final Magnetic Moment0.001 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-0.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density6.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2W + WS2 |
Band Gap0.611 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> | 134.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 299.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 279.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 320.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 299.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 258.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 279.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 175.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 196.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 362.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 196.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 279.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 289.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 341.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 186.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 248.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 248.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 258.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 268.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 320.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 289.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 227.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 237.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 320.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 10.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 268.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 268.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 62.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 186.2 |
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) | 0.1451 | 0.078 | 3 |
Te3Mo2S (mp-1030274) | 0.0343 | 0.060 | 3 |
Te4W3S2 (mp-1026362) | 0.0758 | 0.092 | 3 |
Te4W3Se2 (mp-1026350) | 0.1420 | 0.044 | 3 |
Te4Mo3S2 (mp-1025769) | 0.0749 | 0.070 | 3 |
Te6Mo3WS2 (mp-1030340) | 0.0102 | 0.063 | 4 |
Te6Mo3WS2 (mp-1030373) | 0.0090 | 0.096 | 4 |
Te6Mo3WS2 (mp-1030281) | 0.0090 | 0.097 | 4 |
Te3MoWS (mp-1030195) | 0.0101 | 0.070 | 4 |
Te3MoWS (mp-1029112) | 0.0108 | 0.070 | 4 |
WSe2 (mp-1028698) | 0.2942 | 0.000 | 2 |
WS2 (mp-1028441) | 0.2868 | 0.001 | 2 |
WSe2 (mp-1025572) | 0.2950 | 0.000 | 2 |
WS2 (mp-1025571) | 0.2895 | 0.001 | 2 |
NbSe2 (mp-568347) | 0.2908 | 0.007 | 2 |
Te2MoWSeS (mp-1030405) | 0.0762 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.0748 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.0765 | 0.098 | 5 |
Te4Mo3W(SeS)2 (mp-1030252) | 0.0739 | 0.097 | 5 |
Te4MoW3(SeS)2 (mp-1028791) | 0.0765 | 0.126 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te W_pv S |
Final Energy/Atom-6.7817 eV |
Corrected Energy-84.9182 eV
Uncorrected energy = -81.3802 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 6.0 atoms) = -2.5320 eV
Corrected energy = -84.9182 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)