material

WSe2

ID:

mp-1028698

DOI:

10.17188/1405335


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
-0.559 eV

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

Energy Above Hull / Atom
0.000 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
5.90 g/cm3

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

Decomposes To
WSe2
Band Gap
1.200 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 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
  • 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 elastic energy [meV] MCIA [Å2]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 9.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 9.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 67.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 182.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 67.1
BN (mp-984) <0 0 1> <0 0 1> 0.003 38.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 182.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.004 230.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.009 124.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 115.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 115.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.010 67.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.013 28.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.019 297.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.019 115.0
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.028 268.4
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.036 153.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.037 95.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.037 124.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.039 182.1
Mg (mp-153) <0 0 1> <0 0 1> 0.045 115.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.051 182.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.057 306.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.058 210.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.059 230.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.060 230.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.063 306.8
CdS (mp-672) <0 0 1> <0 0 1> 0.065 182.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.074 153.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.077 230.1
C (mp-66) <1 1 1> <0 0 1> 0.079 67.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.097 67.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.101 239.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.102 182.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.103 124.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.106 115.0
InP (mp-20351) <1 1 1> <0 0 1> 0.106 182.1
GaN (mp-804) <0 0 1> <0 0 1> 0.109 115.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.110 95.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.112 38.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.114 67.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.114 153.4
Cu (mp-30) <1 1 1> <0 0 1> 0.115 67.1
Si (mp-149) <1 1 1> <0 0 1> 0.123 153.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.124 258.8
Ge (mp-32) <1 0 0> <0 0 1> 0.130 230.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.134 67.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.138 258.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.143 325.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.159 153.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 23 1 0 0 0
23 119 1 -0 0 0
1 1 3 0 0 0
0 -0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
8.8 -1.7 -3.2 -0.6 0 0
-1.7 8.8 -3.2 0.6 0 0
-3.2 -3.2 350 0 0 0
-0.6 0.6 0 1521.6 0 0
0 0 0 0 1521.6 -1.1
0 0 0 0 -1.1 21
Shear Modulus GV
24 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
91.25
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: W_pv Se
Final Energy/Atom
-7.2055 eV
Corrected Energy
-86.4660 eV
-86.4660 eV = -86.4660 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)