material

Te6Mo3WSe2
ID:

mp-1030160
DOI:

10.17188/1405945

Material Details

Final Magnetic Moment
-0.003 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
-0.319 eV

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

Energy Above Hull / Atom
0.024 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
5.52 g/cm3

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

Decomposes To
WSe2 + Te2Mo
Band Gap
0.362 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> 127.0
C (mp-48) <1 0 0> <0 0 1> 169.4
C (mp-48) <1 0 1> <0 0 1> 296.4
C (mp-48) <1 1 0> <0 0 1> 328.2
C (mp-48) <1 1 1> <0 0 1> 307.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 74.1
AlN (mp-661) <0 0 1> <0 0 1> 74.1
AlN (mp-661) <1 0 0> <0 0 1> 232.9
AlN (mp-661) <1 0 1> <0 0 1> 127.0
AlN (mp-661) <1 1 0> <0 0 1> 328.2
AlN (mp-661) <1 1 1> <0 0 1> 180.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 264.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 285.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 201.2
GaAs (mp-2534) <1 1 1> <0 0 1> 169.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 201.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 201.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 285.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 254.1
KCl (mp-23193) <1 1 0> <0 0 1> 285.9
KCl (mp-23193) <1 1 1> <0 0 1> 74.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 296.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 349.4
InAs (mp-20305) <1 0 0> <0 0 1> 190.6
InAs (mp-20305) <1 1 1> <0 0 1> 201.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 169.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 201.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 211.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 201.2
InP (mp-20351) <1 0 0> <0 0 1> 105.9
InP (mp-20351) <1 1 0> <0 0 1> 254.1
Te2W (mp-22693) <0 0 1> <0 0 1> 296.4
Te2W (mp-22693) <0 1 0> <0 0 1> 275.3
Te2W (mp-22693) <0 1 1> <0 0 1> 296.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 211.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 232.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 275.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 317.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 243.5
CdWO4 (mp-19387) <1 1 1> <0 0 1> 328.2
TePb (mp-19717) <1 1 0> <0 0 1> 296.4
TePb (mp-19717) <1 1 1> <0 0 1> 74.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 10.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 275.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 285.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 275.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 95.3
Ni (mp-23) <1 0 0> <0 0 1> 84.7
Ni (mp-23) <1 1 0> <0 0 1> 84.7
Ni (mp-23) <1 1 1> <0 0 1> 201.2
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
42
U Values
--
Pseudopotentials
VASP PAW: Te Mo_pv W_pv Se
Final Energy/Atom
-6.2675 eV
Corrected Energy
-75.2104 eV
-75.2104 eV = -75.2104 eV (uncorrected energy)

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)