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ZnCl2

Alexandria ALEX

Alex-ID: agm080776921 · Space group: C2 (#5)

Basic Information

Formula
ZnCl2
Alex-ID
agm080776921
Elements
2
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
686.03
ų
Cell a
10.6666
Å
Cell b
8.2227
Å
Cell c
10.6727
Å
α angle
112.37
°
β angle
107.50
°
γ angle
112.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCl2
Zn
6.00 · 33.3%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.5236
eV/atom
Corrected total energy
-50.1408
eV
Raw total energy
-50.1408
eV

Electronic Structure

Indirect band gap
4.4871
eV
Direct band gap
4.4882
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9161_spg5

Decomposition

ZnCl2

Computed at

2025-02-23 04:38:11

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: agm080776921).

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 agm080776921
data_agm080776921
_cell_length_a     10.66661
_cell_length_b     8.22265
_cell_length_c     10.67265
_cell_angle_alpha  112.36814
_cell_angle_beta   107.50114
_cell_angle_gamma  112.09864
_cell_volume       686.02625
_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 0.43177 0.70643 0.33366 1.00000
  Zn2 Zn 0.77879 0.23815 0.68045 1.00000
  Zn3 Zn 0.52799 0.66801 0.08349 1.00000
  Zn4 Zn 0.62435 0.54897 0.83391 1.00000
  Zn5 Zn 0.27640 0.39578 0.48605 1.00000
  Zn6 Zn 0.02782 0.27627 0.58287 1.00000
  Cl1 Cl 0.98122 0.18543 0.75101 1.00000
  Cl2 Cl 0.69505 0.87272 0.03319 1.00000
  Cl3 Cl 0.62535 0.66032 0.30562 1.00000
  Cl4 Cl 0.24628 0.60062 0.67971 1.00000
  Cl5 Cl 0.84233 0.53199 0.89870 1.00000
  Cl6 Cl 0.07797 0.07176 0.41436 1.00000
  Cl7 Cl 0.21248 0.41401 0.26886 1.00000
  Cl8 Cl 0.80420 0.28116 0.48511 1.00000
  Cl9 Cl 0.52840 0.47177 0.58158 1.00000
  Cl10 Cl 0.52777 0.97232 0.58597 1.00000
  Cl11 Cl 0.36078 0.76038 0.13209 1.00000
  Cl12 Cl 0.43105 0.34390 0.86335 1.00000
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