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-0.272 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo |
Band Gap1.268 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> | 98.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 175.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 274.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 340.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 340.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 296.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 32.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 120.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 351.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 230.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 208.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 314.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 186.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 361.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 263.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 208.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 351.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 208.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 314.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 175.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 21.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 285.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 109.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 153.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 241.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 274.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 219.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 361.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 120.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 11.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 54.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.2 |
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 | 0.00000 | 0.26118 |
0.26118 | -0.26118 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.36936 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.42 | 0.00 | 0.00 |
0.00 | 8.42 | 0.00 |
0.00 | 0.00 | 1.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.14 | 0.00 | 0.00 |
0.00 | 9.14 | 0.00 |
0.00 | 0.00 | 1.56 |
Polycrystalline dielectric constant
εpoly∞
6.13
|
Polycrystalline dielectric constant
εpoly
6.61
|
Refractive Index n2.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo2WSe6 (mp-1025905) | 0.1833 | 0.084 | 3 |
Mo2WSe6 (mp-1025815) | 0.1855 | 0.084 | 3 |
Te4MoW (mp-1023941) | 0.1597 | 0.014 | 3 |
MoWSe4 (mp-1023928) | 0.1464 | 0.000 | 3 |
MoWS4 (mp-1023954) | 0.1710 | 0.002 | 3 |
Mo2W(SeS2)2 (mp-1025941) | 0.2430 | 0.043 | 4 |
MoW2(SeS2)2 (mp-1025824) | 0.2389 | 0.043 | 4 |
Mo2W(Se2S)2 (mp-1025748) | 0.2432 | 0.073 | 4 |
MoW2(SeS2)2 (mp-1025663) | 0.2438 | 0.043 | 4 |
MoW(SeS)2 (mp-1023955) | 0.2388 | 0.059 | 4 |
Te2Mo (mp-1023938) | 0.1470 | 0.001 | 2 |
WS2 (mp-1023937) | 0.1412 | 0.002 | 2 |
WSe2 (mp-1023936) | 0.0453 | 0.001 | 2 |
MoSe2 (mp-1023934) | 0.0672 | 0.001 | 2 |
Te2W (mp-1023926) | 0.0224 | 0.029 | 2 |
Te4MoW3(SeS)2 (mp-1030574) | 0.3812 | 0.111 | 5 |
Te2MoWSeS (mp-1030534) | 0.3786 | 0.105 | 5 |
Te2MoWSeS (mp-1030176) | 0.3752 | 0.083 | 5 |
Te2MoWSeS (mp-1028919) | 0.3806 | 0.119 | 5 |
Te4Mo3W(SeS)2 (mp-1027133) | 0.3785 | 0.116 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv |
Final Energy/Atom-5.9827 eV |
Corrected Energy-17.9481 eV
-17.9481 eV = -17.9481 eV (uncorrected energy)
|
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)