material

Te2MoW3(Se2S)2
ID:

mp-1028911
DOI:

10.17188/1405770

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.620 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.043 eV

The 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.

Density
5.78 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Te2Mo + WSe2 + WS2
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P3m1 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
C (mp-48) <0 0 1> <0 0 1> 38.6
C (mp-48) <1 0 0> <0 0 1> 280.1
C (mp-48) <1 0 1> <0 0 1> 280.1
C (mp-48) <1 1 0> <0 0 1> 231.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 183.5
AlN (mp-661) <0 0 1> <0 0 1> 115.9
AlN (mp-661) <1 0 0> <0 0 1> 241.5
AlN (mp-661) <1 0 1> <0 0 1> 231.8
AlN (mp-661) <1 1 0> <0 0 1> 241.5
AlN (mp-661) <1 1 1> <0 0 1> 164.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 338.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 154.6
GaAs (mp-2534) <1 0 0> <0 0 1> 231.8
GaAs (mp-2534) <1 1 0> <0 0 1> 231.8
GaAs (mp-2534) <1 1 1> <0 0 1> 241.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 270.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 67.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 67.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 241.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 144.9
KCl (mp-23193) <1 0 0> <0 0 1> 202.8
KCl (mp-23193) <1 1 1> <0 0 1> 67.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 96.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 135.2
InAs (mp-20305) <1 0 0> <0 0 1> 338.1
InAs (mp-20305) <1 1 0> <0 0 1> 270.5
InAs (mp-20305) <1 1 1> <0 0 1> 67.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 231.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 231.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 241.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 48.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 115.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.0
InP (mp-20351) <1 0 0> <0 0 1> 173.9
InP (mp-20351) <1 1 0> <0 0 1> 251.1
InP (mp-20351) <1 1 1> <0 0 1> 183.5
Te2W (mp-22693) <0 0 1> <0 0 1> 154.6
Te2W (mp-22693) <0 1 0> <0 0 1> 270.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 241.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 222.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 241.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 125.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 338.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 241.5
CdWO4 (mp-19387) <1 1 1> <0 0 1> 270.5
TePb (mp-19717) <1 0 0> <0 0 1> 309.1
TePb (mp-19717) <1 1 0> <0 0 1> 309.1
TePb (mp-19717) <1 1 1> <0 0 1> 299.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 125.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 270.5
Up to 50 entries displayed.
†minimal coincident interface area.

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 Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Te Mo_pv W_pv Se S
Final Energy/Atom
-7.0297 eV
Corrected Energy
-85.6831 eV
-85.6831 eV = -84.3562 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • MAGICS calculation of band structures of 2D TMDC stacked heterostructures
  • MP user submission

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)