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ZnS4Cl

Alexandria ALEX

Alex-ID: agm005752471 · Space group: P-1 (#2)

Basic Information

Formula
ZnS4Cl
Alex-ID
agm005752471
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.29
ų
Cell a
10.0170
Å
Cell b
10.9433
Å
Cell c
5.3909
Å
α angle
56.83
°
β angle
101.67
°
γ angle
133.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnS4Cl
Zn
2.00 · 16.7%
S
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
-0.6563
eV/atom
Corrected total energy
-45.9594
eV
Raw total energy
-40.6517
eV

Electronic Structure

Indirect band gap
0.8919
eV
Direct band gap
0.9292
eV
DOS at Fermi level
-0.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3545_spg2

Decomposition

ZnS18 ZnS ZnCl2

Computed at

2023-07-31 13:36:31.722263

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: agm005752471).

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 agm005752471
data_agm005752471
_cell_length_a     10.01697
_cell_length_b     10.94332
_cell_length_c     5.39086
_cell_angle_alpha  56.83286
_cell_angle_beta   101.66650
_cell_angle_gamma  133.82329
_cell_volume       341.28855
_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 0.14873 0.67153 0.08223 1.00000
  Zn2 Zn 0.85127 0.32847 0.91777 1.00000
  S1 S 0.88303 0.30391 0.37650 1.00000
  S2 S 0.65274 0.16892 0.69193 1.00000
  S3 S 0.40382 0.28843 0.36332 1.00000
  S4 S 0.30046 0.40083 0.18024 1.00000
  S5 S 0.11697 0.69609 0.62350 1.00000
  S6 S 0.59618 0.71157 0.63668 1.00000
  S7 S 0.34726 0.83108 0.30807 1.00000
  S8 S 0.69954 0.59917 0.81976 1.00000
  Cl1 Cl 0.08058 0.24964 0.97547 1.00000
  Cl2 Cl 0.91942 0.75036 0.02453 1.00000
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