Final Magnetic Moment0.009 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-0.177 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + Te2W |
Band Gap1.201 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) | <1 0 1> | <0 0 1> | 273.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 338.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 338.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 229.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 207.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 360.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 338.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 154.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 207.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 349.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 207.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 174.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 266.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 284.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 109.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 153.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 240.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 273.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 218.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 87.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 142.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 207.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 273.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 131.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 273.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 229.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 338.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 43.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 76.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 273.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 207.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 349.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 207.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 305.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 305.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 218.5 |
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 | 0.00000 | -0.05395 |
-0.05395 | 0.05394 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
-0.00472 | -0.00471 | -0.00374 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.07629 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
11.21 | -0.00 | 0.00 |
-0.00 | 11.21 | 0.00 |
0.00 | 0.00 | 2.03 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.03 | -0.00 | 0.00 |
-0.00 | 12.03 | 0.00 |
0.00 | 0.00 | 2.04 |
Polycrystalline dielectric constant
εpoly∞
8.15
|
Polycrystalline dielectric constant
εpoly
8.70
|
Refractive Index n2.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te6MoW2 (mp-1026351) | 0.0512 | 0.017 | 3 |
Te6MoW2 (mp-1025678) | 0.0520 | 0.017 | 3 |
Te6Mo2W (mp-1025649) | 0.0526 | 0.009 | 3 |
Te6Mo2W (mp-1025629) | 0.0526 | 0.009 | 3 |
MoWSe4 (mp-1023928) | 0.0469 | 0.000 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.1529 | 0.076 | 4 |
MoW3(SeS3)2 (mp-1029037) | 0.1512 | 0.034 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.1577 | 0.059 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.1593 | 0.043 | 4 |
MoW(SeS)2 (mp-1080170) | 0.1538 | 0.060 | 4 |
Te2Mo (mp-1030319) | 0.0702 | 0.000 | 2 |
Te2Mo (mp-1025576) | 0.0483 | 0.000 | 2 |
Te2W (mp-1025573) | 0.0523 | 0.026 | 2 |
Te2W (mp-1023942) | 0.0044 | 0.026 | 2 |
Te2Mo (mp-1023938) | 0.0305 | 0.001 | 2 |
TeMoWSe2S (mp-1030578) | 0.3023 | 0.104 | 5 |
Te2Mo3W(Se2S)2 (mp-1030575) | 0.3014 | 0.087 | 5 |
TeMoWSe2S (mp-1030515) | 0.3023 | 0.104 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.3026 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.2979 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv |
Final Energy/Atom-6.2399 eV |
Corrected Energy-39.1276 eV
Uncorrected energy = -37.4396 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -39.1276 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)