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 OrderingFiM |
Formation Energy / Atom-0.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + WS2 |
Band Gap0.346 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> | 68.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 244.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 283.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 234.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 185.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 244.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 165.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 97.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 341.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 185.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 244.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 244.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 244.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 126.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 341.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 244.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 273.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 312.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 302.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 126.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 205.0 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09124 | -0.26436 |
-0.26436 | 0.26437 | 0.00000 | -0.09124 | 0.00000 | 0.00000 |
0.19011 | 0.19012 | -0.26786 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.38484 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | 0.00 |
0.00 | 1.00 | 0.00 |
0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.30 | 0.00 | 0.00 |
0.00 | 4.30 | 0.00 |
0.00 | 0.00 | 3.91 |
Polycrystalline dielectric constant
εpoly∞
1.00
|
Polycrystalline dielectric constant
εpoly
4.17
|
Refractive Index n1.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TeMoS (mp-1030461) | 0.0171 | 0.078 | 3 |
Te3W2S (mp-1028755) | 0.1556 | 0.083 | 3 |
TeWS (mp-1028604) | 0.0067 | 0.097 | 3 |
Te4W3S2 (mp-1026362) | 0.1057 | 0.092 | 3 |
Te4Mo3S2 (mp-1025769) | 0.1216 | 0.070 | 3 |
Te4Mo3WS4 (mp-1030467) | 0.0164 | 0.116 | 4 |
Te2MoWS2 (mp-1030391) | 0.0139 | 0.118 | 4 |
Te2MoWS2 (mp-1030286) | 0.0136 | 0.119 | 4 |
Te2MoWS2 (mp-1029115) | 0.0123 | 0.081 | 4 |
Te4MoW3S4 (mp-1028622) | 0.0177 | 0.125 | 4 |
WSe2 (mp-1028698) | 0.3292 | 0.000 | 2 |
MoSe2 (mp-1025799) | 0.3258 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.3260 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.3277 | 0.000 | 2 |
MoSe2 (mp-1023940) | 0.3302 | 0.000 | 2 |
Te2MoWSeS (mp-1030392) | 0.0764 | 0.105 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.0736 | 0.092 | 5 |
Te2MoWSeS (mp-1029154) | 0.0760 | 0.104 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.0771 | 0.111 | 5 |
Te4MoW3(SeS)2 (mp-1029306) | 0.0731 | 0.091 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv S |
Final Energy/Atom-6.9854 eV |
Corrected Energy-86.4781 eV
-86.4781 eV = -83.8242 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)