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ZnCl2

Alexandria ALEX

Alex-ID: agm071216319 · Space group: P-1 (#2)

Basic Information

Formula
ZnCl2
Alex-ID
agm071216319
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
372.41
ų
Cell a
3.7039
Å
Cell b
7.9540
Å
Cell c
12.8167
Å
α angle
89.77
°
β angle
80.66
°
γ angle
88.23
°

Composition

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

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.5241
eV/atom
Corrected total energy
-33.4332
eV
Raw total energy
-33.4332
eV

Electronic Structure

Indirect band gap
3.9579
eV
Direct band gap
3.9581
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_170_spg62

Decomposition

ZnCl2

Computed at

2024-12-26 09:05:28

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: agm071216319).

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 agm071216319
data_agm071216319
_cell_length_a     3.70387
_cell_length_b     7.95405
_cell_length_c     12.81673
_cell_angle_alpha  89.77226
_cell_angle_beta   80.66441
_cell_angle_gamma  88.22949
_cell_volume       372.41101
_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 0.92958 0.24869 0.37819 1.00000
  Zn2 Zn 0.57184 0.75419 0.12177 1.00000
  Zn3 Zn 0.79245 0.24880 0.62393 1.00000
  Zn4 Zn 0.70621 0.74853 0.87609 1.00000
  Cl1 Cl 0.26737 0.74618 0.76832 1.00000
  Cl2 Cl 0.23166 0.24795 0.73174 1.00000
  Cl3 Cl 0.01090 0.75598 0.22964 1.00000
  Cl4 Cl 0.49014 0.24947 0.27030 1.00000
  Cl5 Cl 0.84708 0.46509 0.50131 1.00000
  Cl6 Cl 0.62612 0.96772 0.99715 1.00000
  Cl7 Cl 0.65157 0.53498 0.00073 1.00000
  Cl8 Cl 0.87527 0.03236 0.50084 1.00000
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