material
Te2MoW3(Se2S)2
ID:
mp-1028971
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.600 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo + WS2 + WSe2 |
Band Gap0.000 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 0 1> | 38.7 |
| C (mp-48) | <1 0 0> | <0 0 1> | 280.8 |
| C (mp-48) | <1 0 1> | <0 0 1> | 280.8 |
| C (mp-48) | <1 1 0> | <0 0 1> | 232.4 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 116.2 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 242.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 232.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 242.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 164.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.4 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 242.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.2 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.3 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.5 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 338.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.0 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 174.3 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 184.0 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.9 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.1 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 242.0 |
| CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 222.7 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 242.0 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.9 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 338.9 |
| CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 242.0 |
| CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 271.1 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.8 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.8 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 125.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 271.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
Elasticity
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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Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv W_pv Se S |
Final Energy/Atom-7.0094 eV |
Corrected Energy-85.4403 eV
-85.4403 eV = -84.1134 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- MAGICS calculation of band structures of 2D TMDC stacked heterostructures
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)