material

WSe2

ID:

mp-1821

DOI:

10.17188/1192989

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Tungsten selenide (1/2)

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
-0.560 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
7.86 g/cm3

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

Decomposes To
Stable
Band Gap
1.447 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoSe2 (mp-1634) <1 0 0> <1 0 0> -0.009 50.1
MoSe2 (mp-1634) <1 1 0> <1 1 0> -0.009 86.8
MoSe2 (mp-1634) <1 1 1> <1 1 1> -0.008 87.4
MoSe2 (mp-1634) <1 0 1> <1 0 1> -0.006 51.0
MgF2 (mp-1249) <1 1 0> <1 0 0> -0.003 100.3
GaN (mp-804) <1 1 1> <1 0 0> -0.001 150.4
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
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 300.8
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
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.006 250.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.007 300.8
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
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.015 250.7
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
AlN (mp-661) <1 0 0> <1 0 1> 0.031 153.1
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
BN (mp-984) <1 0 0> <1 0 0> 0.048 150.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.051 182.1
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
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> 0.078 230.1
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> 0.107 182.1
GaN (mp-804) <0 0 1> <0 0 1> 0.109 115.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.111 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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 31 -0 0 0 0
31 158 -0 0 0 0
-0 -0 -2 0 0 -0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 -0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.6 -1.3 -0.1 0 0 0
-1.3 6.6 -0.1 0 0 0
-0.1 -0.1 -534 0 0 0
0 0 0 696.7 0 0
0 0 0 0 696.7 0
0 0 0 0 0 15.7
Shear Modulus GV
32 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
-2 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
-4.77
Poisson's Ratio
0.13

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TeMoSe (mp-1030393) 0.3086 0.029 3
WSeS (mp-1028663) 0.3073 0.014 3
Te4MoW (mp-1028594) 0.3049 0.014 3
TeWSe (mp-1028589) 0.3055 0.044 3
MoWSe4 (mp-1028514) 0.3068 0.001 3
MoW3(SeS)4 (mp-1030536) 0.3067 0.014 4
Te4MoW3Se4 (mp-1029264) 0.3093 0.037 4
Te2MoWSe2 (mp-1029259) 0.3029 0.030 4
Te4Mo3WSe4 (mp-1029161) 0.3066 0.030 4
MoW(SeS)2 (mp-1080170) 0.3084 0.015 4
MoSe2 (mp-7581) 0.0494 0.000 2
MoS2 (mp-1018809) 0.1106 0.001 2
MoSe2 (mp-1018807) 0.1351 0.002 2
MoSe2 (mp-1634) 0.0660 0.000 2
WS2 (mp-224) 0.0930 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.3976 0.060 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4010 0.074 5
Te4MoW3(SeS)2 (mp-1029233) 0.4028 0.067 5
Te2MoWSeS (mp-1029213) 0.3970 0.060 5
Te4MoW3(SeS)2 (mp-1028626) 0.4020 0.087 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: Se W_pv
Final Energy/Atom
-7.2058 eV
Corrected Energy
-43.2346 eV
-43.2346 eV = -43.2346 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652170
  • 652167
  • 40752
  • 84182
Submitted by
User remarks:
  • High pressure experimental phase
  • Tungsten selenide (1/2)

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)