material

WSe2

ID:

mp-1028698


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
< 0.001 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
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

Band Structure

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

sign indicates spin ↑ ↓

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:
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoWSe4 (mp-1030565) 0.0982 0.001 3
MoW3Se8 (mp-1030504) 0.0978 0.001 3
MoWSe4 (mp-1028514) 0.0978 0.001 3
Mo(WSe3)2 (mp-1025787) 0.0982 0.001 3
Mo(WSe3)2 (mp-1025575) 0.0959 0.001 3
MoW3(SeS)4 (mp-1030536) 0.1434 0.014 4
MoW3(SeS3)2 (mp-1030520) 0.1379 0.011 4
MoWSeS3 (mp-1026975) 0.1427 0.011 4
Mo3W(SeS3)2 (mp-1027795) 0.1433 0.010 4
MoWSeS3 (mp-1030745) 0.1424 0.011 4
MoSe2 (mp-1025799) 0.0494 0.000 2
MoSe2 (mp-1027692) 0.0388 0.000 2
WSe2 (mp-1025572) 0.0247 0.000 2
MoSe2 (mp-1023940) 0.0818 0.000 2
WSe2 (mp-1023933) 0.0659 0.001 2
Te2MoWSeS (mp-1030570) 0.2796 0.080 5
Te4MoW3(SeS)2 (mp-1030574) 0.2792 0.087 5
Te2MoWSeS (mp-1030534) 0.2777 0.080 5
Te2MoWSeS (mp-1030176) 0.2737 0.060 5
Te4Mo3W(SeS)2 (mp-1027133) 0.2793 0.094 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Thick Ti2C(OH)xFy flakes were obtained by immersing a commercial Ti2AlC powder (3-ONE-2, Voorhees, NJ) in a 10% HF solution at room temperature for 10 h. Thin Ti2C(OH)xFy flakes were prepared by exfol [...]
In this experiment, elements of selenium, tungsten and molybdenum powders are all micro-sized and used as received without any further purification. The nanolamellars are synthesized under inert atmos [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition WSe2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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

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)