WS2

Elasticity Data ELA

MP-ID: mp-9813 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

WS2

MP-ID

mp-9813

Elements

Sites

Density

7.2228

g/cm³

Volume

57.01

Å³

Cell a

6.7453

Cell b

6.7453

Cell c

6.7453

α Angle

27.31

β Angle

27.31

γ Angle

27.31

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.64	6.4898	100.0	(1,1,1)
27.49	3.2449	7.2	(2,2,2)
32.79	2.7309	9.3	(0,1,0)
32.79	2.7309	18.5	(1,0,0)
33.78	2.6537	18.5	(1,0,1)
33.78	2.6537	9.2	(1,1,0)
37.48	2.3997	29.3	(2,1,1)
40.06	2.2507	18.9	(2,1,2)
40.06	2.2507	9.5	(2,2,1)
41.75	2.1633	5.4	(3,3,3)
46.36	1.9585	19.5	(3,2,2)
49.98	1.8249	9.3	(3,2,3)
49.98	1.8249	4.6	(3,3,2)
56.74	1.6225	4.4	(4,4,4)
57.91	1.5924	4.2	(1,-1,0)
57.91	1.5924	4.2	(0,1,-1)
57.91	1.5924	4.2	(1,0,-1)
57.98	1.5906	6.5	(4,3,3)
59.80	1.5466	4.5	(2,0,1)
59.80	1.5466	4.5	(1,2,0)
59.80	1.5466	4.5	(2,1,0)
62.33	1.4896	3.1	(4,3,4)
62.33	1.4896	1.6	(4,4,3)
65.27	1.4296	2.3	(3,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.88270

eV/atom

Energy/atom

-23.36132

eV/atom

Energy above Hull

0.0009

eV/atom

Uncorrected Energy

-23.3613

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.559

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

28.713

GPa

G_VRH

22.737

GPa

Young's Modulus E

53.966

GPa

Poisson Ratio ν

0.187

Pugh Ratio K/G

1.263

Vickers Hardness Est.

6.466

GPa

Ductility

Ductile

Anisotropy

68.367

Lame λ

13.555

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

68.3670

Homogeneous Poisson ν

0.1870

Debye Temperature

218.2

Sound Velocity

1,956.0

m/s

Homogeneity

0.1870

Related Tasks

Related computation task IDs (7)

aaacimdg aaacmxui aaaegrvw aaaenaij aaafaupl aaafbwet aaagbnie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9813

Reference Citation

The crystal structure and related material properties of WS2 were obtained from the Materials Project database (MP-ID: mp-9813, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_WS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74526743
_cell_length_b   6.74526764
_cell_length_c   6.74526793
_cell_angle_alpha   27.31076796
_cell_angle_beta   27.31076339
_cell_angle_gamma   27.31077248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WS2
_chemical_formula_sum   'W1 S2'
_cell_volume   57.00912584
_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  0.00066787  0.00066787  0.00066787  1.0
  S  S1  1  0.41411232  0.41411232  0.41411232  1.0
  S  S2  1  0.25391981  0.25391981  0.25391981  1.0

Get direct link