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Zn(WS2)4

Alexandria ALEX

Alex-ID: agm097583147 · Space group: Cm (#8)

Basic Information

Formula
Zn(WS2)4
Alex-ID
agm097583147
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
249.99
ų
Cell a
6.8592
Å
Cell b
6.5963
Å
Cell c
6.6648
Å
α angle
119.85
°
β angle
75.00
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(WS2)4
Zn
1.00 · 7.7%
W
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-1.0556
eV/atom
Corrected total energy
-99.8337
eV
Raw total energy
-94.5260
eV

Electronic Structure

Indirect band gap
0.4410
eV
Direct band gap
0.5209
eV
DOS at Fermi level
-0.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_156_spg12

Decomposition

WS2 W ZnS

Computed at

2025-06-19 15:02:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097583147).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097583147
data_agm097583147
_cell_length_a     6.85922
_cell_length_b     6.59629
_cell_length_c     6.66478
_cell_angle_alpha  119.85137
_cell_angle_beta   75.00255
_cell_angle_gamma  90.46042
_cell_volume       249.99347
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.55508 0.08420 0.16823 1.00000
  W1 W 0.01854 0.94684 0.90733 1.00000
  W2 W 0.98551 0.50278 0.54592 1.00000
  W3 W 0.99836 0.47037 0.93357 1.00000
  W4 W 0.98393 0.04729 0.54922 1.00000
  S1 S 0.20509 0.12086 0.24277 1.00000
  S2 S 0.26251 0.60455 0.72531 1.00000
  S3 S 0.17399 0.63558 0.26567 1.00000
  S4 S 0.25652 0.12316 0.73209 1.00000
  S5 S 0.79630 0.87087 0.22356 1.00000
  S6 S 0.72026 0.38077 0.75958 1.00000
  S7 S 0.80095 0.35036 0.21979 1.00000
  S8 S 0.74297 0.86237 0.72695 1.00000
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