Basic Information
Formula
WS
MP-ID
mp-1004526
Elements
2
Sites
4
Density
11.0565
g/cm³
Volume
64.85
ų
Cell a
3.0255
Å
Cell b
3.0255
Å
Cell c
8.1808
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.73 | 4.0904 | 95.7 | (0,0,0,2) |
| 34.22 | 2.6202 | 43.9 | (1,0,-1,0) |
| 35.99 | 2.4953 | 100.0 | (1,0,-1,1) |
| 35.99 | 2.4953 | 50.0 | (1,-1,0,1) |
| 40.90 | 2.2063 | 29.3 | (1,0,-1,2) |
| 44.29 | 2.0452 | 22.7 | (0,0,0,4) |
| 48.16 | 1.8894 | 96.4 | (1,0,-1,3) |
| 57.13 | 1.6122 | 10.7 | (1,0,-1,4) |
| 57.13 | 1.6122 | 5.4 | (1,-1,0,4) |
| 61.28 | 1.5128 | 10.8 | (1,1,-2,0) |
| 61.28 | 1.5128 | 21.6 | (2,-1,-1,0) |
| 65.82 | 1.4188 | 9.9 | (1,1,-2,2) |
| 65.82 | 1.4188 | 19.8 | (2,-1,-1,2) |
| 67.49 | 1.3878 | 18.8 | (1,0,-1,5) |
| 68.86 | 1.3635 | 6.6 | (0,0,0,6) |
| 72.09 | 1.3101 | 3.3 | (2,0,-2,0) |
| 72.09 | 1.3101 | 1.7 | (2,-2,0,0) |
| 73.16 | 1.2936 | 13.0 | (2,0,-2,1) |
| 73.16 | 1.2936 | 6.5 | (2,-2,0,1) |
| 76.33 | 1.2477 | 3.3 | (2,0,-2,2) |
| 76.33 | 1.2477 | 1.6 | (2,-2,0,2) |
| 78.67 | 1.2162 | 25.6 | (2,-1,-1,4) |
| 79.19 | 1.2095 | 6.8 | (1,0,-1,6) |
| 81.51 | 1.1809 | 14.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.23147
eV/atom
Energy/atom
-29.93239
eV/atom
Energy above Hull
0.4312
eV/atom
Uncorrected Energy
-8.7301
eV/atom
Volume/atom
16.21
ų
c/a Ratio
2.7039
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
176.693
GPa
GVRH
76.921
GPa
Young's Modulus E
201.520
GPa
Poisson Ratio ν
0.310
Pugh Ratio K/G
2.297
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.140
Lame λ
125.412
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
W · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Binary Alloy
Matrix Element
W · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1004526
Reference Citation
The crystal structure and related material properties of WS were obtained from the Materials Project database (MP-ID: mp-1004526, 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_WS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02550955
_cell_length_b 3.02550955
_cell_length_c 8.18080000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999016
_symmetry_Int_Tables_number 1
_chemical_formula_structural WS
_chemical_formula_sum 'W2 S2'
_cell_volume 64.85201977
_cell_formula_units_Z 2
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 0.53628700 1.0
W W1 1 0.33333300 0.66666700 0.03628700 1.0
S S2 1 0.66666700 0.33333300 0.84071300 1.0
S S3 1 0.33333300 0.66666700 0.34071300 1.0
