WS2

Elasticity Data ELA

MP-ID: mp-1025571 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

WS2

MP-ID

mp-1025571

Elements

Sites

Density

4.9345

g/cm³

Volume

250.34

Å³

Cell a

3.1830

Cell b

3.1830

Cell c

28.5322

α Angle

90.00

β Angle

90.00

γ Angle

60.00

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 8)

2θ	d (Å)	I	hkl
3.10	28.5322	100.0	(0,0,0,1)
6.20	14.2661	10.6	(0,0,0,2)
12.41	7.1331	14.0	(0,0,0,4)
15.53	5.7064	5.3	(0,0,0,5)
32.48	2.7565	1.6	(0,1,-1,0)
33.10	2.7065	1.2	(1,0,-1,2)
33.10	2.7065	1.2	(1,0,-1,-2)
57.95	1.5915	1.7	(1,-1,0,0)

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Energy Properties

Formation Energy/atom

-0.87841

eV/atom

Energy/atom

-23.35704

eV/atom

Energy above Hull

0.0052

eV/atom

Uncorrected Energy

-23.3570

eV/atom

Volume/atom

27.82

Å³

c/a Ratio

8.9641

Electronic Properties

Metallic

Non-metal

Band Gap

1.635

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

19.263

GPa

G_VRH

14.933

GPa

Young's Modulus E

35.600

GPa

Poisson Ratio ν

0.192

Pugh Ratio K/G

1.290

Vickers Hardness Est.

4.220

GPa

Ductility

Ductile

Anisotropy

76.123

Lame λ

9.308

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

76.1230

Homogeneous Poisson ν

0.1920

Debye Temperature

188.5

Sound Velocity

1,918.9

m/s

Homogeneity

0.1920

Related Tasks

Related computation task IDs (5)

aaadqdwv aaadvgow aaaeljxg aaaepmdq aaafaybx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025571

Reference Citation

The crystal structure and related material properties of WS2 were obtained from the Materials Project database (MP-ID: mp-1025571, 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_WS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18295421
_cell_length_b   3.18295413
_cell_length_c   28.53221786
_cell_angle_alpha   89.99989566
_cell_angle_beta   89.99987795
_cell_angle_gamma   60.00000214
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WS2
_chemical_formula_sum   'W3 S6'
_cell_volume   250.33809519
_cell_formula_units_Z   3
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  0.66666626  0.66666501  0.34071357  1.0
  W  W1  1  0.33333454  0.33333390  0.11446622  1.0
  W  W2  1  0.33333167  0.33333536  0.56563832  1.0
  S  S3  1  0.66666898  0.66666783  0.05981427  1.0
  S  S4  1  0.66666551  0.66666964  0.51096958  1.0
  S  S5  1  0.33333375  0.33333186  0.28604779  1.0
  S  S6  1  0.66666733  0.66666690  0.16915172  1.0
  S  S7  1  0.66666386  0.66666860  0.62028975  1.0
  S  S8  1  0.33333209  0.33333091  0.39537479  1.0

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