WSe2

Elasticity Data ELA

MP-ID: mp-1023936 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

WSe2

MP-ID

mp-1023936

Elements

Sites

Density

3.5734

g/cm³

Volume

158.82

Å³

Cell a

3.3179

Cell b

3.3179

Cell c

16.6581

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
5.31	16.6581	100.0	(0,0,0,1)
10.62	8.3291	13.0	(0,0,0,2)
15.96	5.5527	1.7	(0,0,0,3)
31.13	2.8734	1.2	(1,0,-1,0)
31.60	2.8316	1.0	(1,-1,0,1)
31.60	2.8316	2.0	(1,0,-1,1)
35.17	2.5520	1.3	(1,-1,0,3)
35.17	2.5520	2.6	(1,0,-1,3)
38.05	2.3651	1.7	(1,-1,0,4)
38.05	2.3651	1.7	(0,1,-1,4)
38.05	2.3651	1.7	(1,0,-1,4)
41.50	2.1759	3.2	(1,-1,0,5)
41.50	2.1759	1.6	(1,0,-1,5)
45.43	1.9966	1.0	(1,-1,0,6)
45.43	1.9966	2.1	(1,0,-1,6)
55.68	1.6508	1.5	(2,-1,-1,1)

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Energy Properties

Formation Energy/atom

-0.58787

eV/atom

Energy/atom

-27.25151

eV/atom

Energy above Hull

0.0158

eV/atom

Uncorrected Energy

-27.2515

eV/atom

Volume/atom

52.94

Å³

c/a Ratio

5.0206

Electronic Properties

Metallic

Non-metal

Band Gap

1.538

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

9.224

GPa

G_VRH

7.663

GPa

Young's Modulus E

18.003

GPa

Poisson Ratio ν

0.175

Pugh Ratio K/G

1.204

Vickers Hardness Est.

2.299

GPa

Ductility

Ductile

Anisotropy

100.183

Lame λ

4.115

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

100.1830

Homogeneous Poisson ν

0.1750

Debye Temperature

157.2

Sound Velocity

1,612.4

m/s

Homogeneity

0.1750

Related Tasks

Related computation task IDs (6)

aaaclmgh aaadolej aaadwdza aaaegqke aaaeozml aaafbjao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023936

Reference Citation

The crystal structure and related material properties of WSe2 were obtained from the Materials Project database (MP-ID: mp-1023936, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31793734
_cell_length_b   3.31793785
_cell_length_c   16.65814242
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WSe2
_chemical_formula_sum   'W1 Se2'
_cell_volume   158.81572992
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  W  W0  1  0.33333300  0.66666700  0.21484700  1.0
  Se  Se1  1  0.66666700  0.33333300  0.31463352  1.0
  Se  Se2  1  0.66666700  0.33333300  0.11506148  1.0

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