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ZnCl2

Alexandria ALEX

Alex-ID: agm088366263 · Space group: Cm (#8)

Basic Information

Formula
ZnCl2
Alex-ID
agm088366263
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
350.08
ų
Cell a
7.4967
Å
Cell b
7.5007
Å
Cell c
7.9698
Å
α angle
114.72
°
β angle
117.88
°
γ angle
89.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCl2
Zn
4.00 · 33.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.5198
eV/atom
Corrected total energy
-33.3807
eV
Raw total energy
-33.3807
eV

Electronic Structure

Indirect band gap
3.9747
eV
Direct band gap
3.9747
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_113_spg109

Decomposition

ZnCl2

Computed at

2025-03-18 10:28:13

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: agm088366263).

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 agm088366263
data_agm088366263
_cell_length_a     7.49666
_cell_length_b     7.50070
_cell_length_c     7.96983
_cell_angle_alpha  114.71784
_cell_angle_beta   117.87669
_cell_angle_gamma  89.44251
_cell_volume       350.08058
_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 0.14715 0.51078 0.12558 1.00000
  Zn2 Zn 0.89422 0.78213 0.62429 1.00000
  Zn3 Zn 0.14519 0.01164 0.12576 1.00000
  Zn4 Zn 0.64633 0.52897 0.12432 1.00000
  Cl1 Cl 0.79004 0.41944 0.91000 1.00000
  Cl2 Cl 0.25413 0.35465 0.34068 1.00000
  Cl3 Cl 0.79152 0.90456 0.87542 1.00000
  Cl4 Cl 0.29211 0.41772 0.91026 1.00000
  Cl5 Cl 0.24559 0.89970 0.87024 1.00000
  Cl6 Cl 0.75886 0.87507 0.35495 1.00000
  Cl7 Cl 0.78239 0.43868 0.39774 1.00000
  Cl8 Cl 0.25248 0.85666 0.34077 1.00000
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