material

WSe2

ID:

mp-1023936

DOI:

10.17188/1354964


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
-0.558 eV

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

Energy Above Hull / Atom
0.001 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
3.38 g/cm3

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

Decomposes To
WSe2
Band Gap
1.538 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
GaTe (mp-542812) <0 0 1> <1 0 1> 295.3
Ge (mp-32) <1 0 0> <1 1 0> 101.0
LaF3 (mp-905) <0 0 1> <0 0 1> 182.0
CdS (mp-672) <1 0 1> <1 0 0> 291.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 9.6
GaSb (mp-1156) <1 1 1> <0 0 1> 67.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 9.6
BN (mp-984) <0 0 1> <0 0 1> 38.3
PbSe (mp-2201) <1 1 1> <0 0 1> 67.0
GaAs (mp-2534) <1 0 0> <1 1 0> 101.0
WS2 (mp-224) <0 0 1> <0 0 1> 114.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 114.9
CdSe (mp-2691) <1 1 1> <0 0 1> 67.0
LiF (mp-1138) <1 0 0> <1 1 0> 101.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 229.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 182.0
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 201.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 101.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 124.5
LiF (mp-1138) <1 1 1> <0 0 1> 28.7
CaF2 (mp-2741) <1 1 0> <1 0 1> 295.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 268.2
TePb (mp-19717) <1 1 1> <0 0 1> 296.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 114.9
GaSe (mp-1943) <1 0 1> <1 1 0> 201.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 295.3
GaSe (mp-1943) <1 1 1> <1 0 0> 116.6
Mg (mp-153) <0 0 1> <0 0 1> 114.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 95.8
GaSe (mp-1943) <1 0 0> <1 1 0> 201.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 153.2
GaP (mp-2490) <1 1 0> <1 0 1> 295.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 291.4
MgO (mp-1265) <1 1 1> <0 0 1> 124.5
CdTe (mp-406) <1 0 0> <0 0 1> 306.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 182.0
TeO2 (mp-2125) <1 0 0> <0 0 1> 210.7
C (mp-66) <1 1 1> <0 0 1> 67.0
InSb (mp-20012) <1 0 0> <0 0 1> 306.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> 229.9
CdS (mp-672) <0 0 1> <0 0 1> 182.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 153.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 67.0
WS2 (mp-224) <1 1 1> <0 0 1> 239.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 182.0
GaSe (mp-1943) <0 0 1> <0 0 1> 38.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 67.0
InAs (mp-20305) <1 1 1> <0 0 1> 67.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 124.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 95.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 14 1 0 0 0
14 69 1 0 0 0
1 1 -0 0 0 0
0 0 0 -0 -0 0
0 0 0 -0 -0 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
14.8 -3.4 39.5 0 0 0
-3.4 14.8 39.5 0 0 0
39.5 39.5 -4262.8 0 0 0
0 0 0 -9357.2 0 0
0 0 0 0 -9357.2 0
0 0 0 0 0 36.5
Shear Modulus GV
14 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
-0 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
-412.76
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: W_pv Se
Final Energy/Atom
-7.2044 eV
Corrected Energy
-21.6133 eV
-21.6133 eV = -21.6133 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)