Navigation

HEAS Data Platform · Materials Science Database

WS

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1004526 · Space group: P6_3mc (#186)

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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
Get direct link

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.
6.589
GPa
Ductility
Brittle
Anisotropy
1.140
Lame λ
125.412
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
W · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Binary Alloy
Matrix Element
W · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1400
Homogeneous Poisson ν
0.3100
Debye Temperature
346.9
K
Sound Velocity
2,949.9
m/s
Homogeneity
0.3100

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
Get direct link