WSe2

Elasticity Data ELA

MP-ID: mp-1028698 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

WSe2

MP-ID

mp-1028698

Elements

Sites

Density

6.5383

g/cm³

Volume

347.19

Å³

Cell a

3.3179

Cell b

3.3179

Cell c

36.4183

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 12)

2θ	d (Å)	I	hkl
2.43	36.4183	100.0	(0,0,0,1)
4.85	18.2092	16.0	(0,0,0,2)
7.28	12.1394	2.3	(0,0,0,3)
12.15	7.2837	10.4	(0,0,0,5)
14.59	6.0697	2.3	(0,0,0,6)
31.13	2.8733	1.0	(0,1,-1,0)
31.13	2.8733	2.0	(1,0,-1,0)
33.53	2.6729	1.5	(1,0,-1,5)
37.00	2.4298	8.1	(1,0,-1,8)
45.21	2.0058	4.3	(1,0,-1,13)
47.13	1.9284	1.2	(1,0,-1,14)
55.38	1.6589	1.6	(1,1,-2,0)

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Energy Properties

Formation Energy/atom

-0.59937

eV/atom

Energy/atom

-27.26301

eV/atom

Energy above Hull

0.0043

eV/atom

Uncorrected Energy

-27.2630

eV/atom

Volume/atom

28.93

Å³

c/a Ratio

10.9765

Electronic Properties

Metallic

Non-metal

Band Gap

1.200

Direct Gap

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

16.447

GPa

G_VRH

12.676

GPa

Young's Modulus E

30.255

GPa

Poisson Ratio ν

0.193

Pugh Ratio K/G

1.297

Vickers Hardness Est.

3.515

GPa

Ductility

Ductile

Anisotropy

119.267

Lame λ

7.996

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

119.2670

Homogeneous Poisson ν

0.1930

Debye Temperature

183.1

Sound Velocity

1,536.1

m/s

Homogeneity

0.1930

Related Tasks

Related computation task IDs (2)

aaacgnur aaaemplk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028698

Reference Citation

The crystal structure and related material properties of WSe2 were obtained from the Materials Project database (MP-ID: mp-1028698, 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   3.31784839
_cell_length_b   3.31784933
_cell_length_c   36.41830731
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999076
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WSe2
_chemical_formula_sum   'W4 Se8'
_cell_volume   347.18713566
_cell_formula_units_Z   4
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  0.66666700  0.33333300  0.28153997  1.0
  W  W1  1  0.66666700  0.33333300  0.65589750  1.0
  W  W2  1  0.33333300  0.66666700  0.09496150  1.0
  W  W3  1  0.33333300  0.66666700  0.46931903  1.0
  Se  Se4  1  0.33333300  0.66666700  0.32721624  1.0
  Se  Se5  1  0.33333300  0.66666700  0.70153632  1.0
  Se  Se6  1  0.66666700  0.33333300  0.14063405  1.0
  Se  Se7  1  0.66666700  0.33333300  0.51497970  1.0
  Se  Se8  1  0.33333300  0.66666700  0.23587930  1.0
  Se  Se9  1  0.33333300  0.66666700  0.61022495  1.0
  Se  Se10  1  0.66666700  0.33333300  0.04932268  1.0
  Se  Se11  1  0.66666700  0.33333300  0.42364276  1.0

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