material

MoWSeS3
ID:

mp-1027293
DOI:

10.17188/1405441

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
-0.002 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
-1.098 eV

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

Energy Above Hull / Atom
0.028 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
4.60 g/cm3

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

Decomposes To
MoSe2 + WS2 + MoS2
Band Gap
0.572 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> 36.1
C (mp-48) <1 0 0> <0 0 1> 180.4
C (mp-48) <1 0 1> <0 0 1> 180.4
C (mp-48) <1 1 0> <0 0 1> 261.5
C (mp-48) <1 1 1> <0 0 1> 207.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 171.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 225.5
AlN (mp-661) <0 0 1> <0 0 1> 108.2
AlN (mp-661) <1 0 0> <0 0 1> 270.6
AlN (mp-661) <1 0 1> <0 0 1> 288.6
AlN (mp-661) <1 1 0> <0 0 1> 252.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 90.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 126.3
GaAs (mp-2534) <1 0 0> <0 0 1> 162.3
GaAs (mp-2534) <1 1 0> <0 0 1> 324.7
GaAs (mp-2534) <1 1 1> <0 0 1> 171.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 288.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 288.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 279.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 63.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 144.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 315.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 144.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 315.7
KCl (mp-23193) <1 0 0> <0 0 1> 288.6
KCl (mp-23193) <1 1 0> <0 0 1> 180.4
KCl (mp-23193) <1 1 1> <0 0 1> 225.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 90.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 306.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 54.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 306.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 54.1
InAs (mp-20305) <1 0 0> <0 0 1> 189.4
InAs (mp-20305) <1 1 1> <0 0 1> 63.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 162.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 324.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 171.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 81.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 162.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 27.1
InP (mp-20351) <1 0 0> <0 0 1> 315.7
InP (mp-20351) <1 1 0> <0 0 1> 252.5
InP (mp-20351) <1 1 1> <0 0 1> 63.1
Te2W (mp-22693) <0 0 1> <0 0 1> 252.5
Te2W (mp-22693) <1 1 1> <0 0 1> 225.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 279.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 207.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 270.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 351.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 288.6
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: Mo_pv W_pv Se S
Final Energy/Atom
-7.3817 eV
Corrected Energy
-92.5608 eV
-92.5608 eV = -88.5800 eV (uncorrected energy) - 3.9808 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)