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ZnHCl2

Alexandria ALEX

Alex-ID: agm005656257 · Space group: I4/mcm (#140)

Basic Information

Formula
ZnHCl2
Alex-ID
agm005656257
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
231.90
ų
Cell a
6.2198
Å
Cell b
6.8436
Å
Cell c
6.8570
Å
α angle
78.17
°
β angle
63.13
°
γ angle
62.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHCl2
Zn
2.00 · 25.0%
H
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5867
eV/atom
Formation energy
-0.6042
eV/atom
Corrected total energy
-18.8851
eV
Raw total energy
-18.8851
eV

Electronic Structure

Indirect band gap
2.8999
eV
Direct band gap
2.8999
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_1150_spg140

Decomposition

Zn(HCl)2 ZnCl2

Computed at

2023-07-10 18:56:18.362787

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: agm005656257).

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 agm005656257
data_agm005656257
_cell_length_a     6.21981
_cell_length_b     6.84362
_cell_length_c     6.85702
_cell_angle_alpha  78.17188
_cell_angle_beta   63.12567
_cell_angle_gamma  62.96229
_cell_volume       231.89858
_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 0.89623 0.67632 0.18365 1.00000
  Zn2 Zn 0.39594 0.67657 0.18393 1.00000
  H1 H 0.64426 0.17705 0.68410 1.00000
  H2 H 0.14429 0.17699 0.68410 1.00000
  Cl1 Cl 0.00649 0.67681 0.46340 1.00000
  Cl2 Cl 0.50579 0.95695 0.18403 1.00000
  Cl3 Cl 0.78630 0.39584 0.18395 1.00000
  Cl4 Cl 0.28543 0.67670 0.90420 1.00000
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