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-0.534 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W + WS2 + MoWSe4 |
Band Gap0.276 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> | 69.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 249.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 289.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 239.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 309.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 129.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 169.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 349.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 349.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 349.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 279.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 349.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 199.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 179.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 189.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 229.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 279.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 249.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 249.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 129.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 219.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 249.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 309.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 349.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 309.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 129.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01654 | 2.16994 |
2.16994 | -2.16995 | 0.00000 | -0.01655 | 0.00000 | 0.00000 |
0.00119 | 0.00118 | 0.00354 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max3.06881 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
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) |
||
---|---|---|
5.97 | -0.00 | 0.00 |
-0.00 | 5.97 | 0.00 |
0.00 | 0.00 | 2.37 |
Polycrystalline dielectric constant
εpoly∞
1.00
|
Polycrystalline dielectric constant
εpoly
4.77
|
Refractive Index n1.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TeMoS (mp-1030461) | 0.0705 | 0.078 | 3 |
Te3W2S (mp-1028755) | 0.0854 | 0.083 | 3 |
TeWS (mp-1028604) | 0.0783 | 0.097 | 3 |
Te4W3S2 (mp-1026362) | 0.0467 | 0.092 | 3 |
Te4Mo3S2 (mp-1025769) | 0.0598 | 0.070 | 3 |
Te2Mo2SeS (mp-1030459) | 0.0156 | 0.055 | 4 |
Te2W2SeS (mp-1028590) | 0.0085 | 0.075 | 4 |
Te4Mo(WS)2 (mp-1026352) | 0.0524 | 0.129 | 4 |
Te4Mo(WS)2 (mp-1025710) | 0.0453 | 0.083 | 4 |
Te4Mo2WS2 (mp-1025654) | 0.0555 | 0.074 | 4 |
WSe2 (mp-1028698) | 0.2880 | 0.000 | 2 |
WS2 (mp-1028441) | 0.2914 | 0.001 | 2 |
MoSe2 (mp-1025799) | 0.2876 | 0.000 | 2 |
MoSe2 (mp-1027692) | 0.2866 | 0.000 | 2 |
WSe2 (mp-1025572) | 0.2879 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.0055 | 0.082 | 5 |
Te2MoWSeS (mp-1030392) | 0.0110 | 0.105 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.0124 | 0.098 | 5 |
Te2MoWSeS (mp-1029154) | 0.0109 | 0.104 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.0095 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-6.7103 eV |
Corrected Energy-84.1613 eV
Uncorrected energy = -80.5233 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -84.1613 eV
|
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)