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ZnHCl

Alexandria ALEX

Alex-ID: agm077317818 · Space group: P3_121 (#152)

Basic Information

Formula
ZnHCl
Alex-ID
agm077317818
Elements
3
Sites
18
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
369.51
ų
Cell a
5.9764
Å
Cell b
5.9764
Å
Cell c
11.9459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHCl
Zn
6.00 · 33.3%
H
6.00 · 33.3%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.7585
eV/atom
Corrected total energy
-48.2834
eV
Raw total energy
-48.2834
eV

Electronic Structure

Indirect band gap
3.8622
eV
Direct band gap
3.8622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_374_spg180

Decomposition

Zn(HCl)2 Zn

Computed at

2025-02-02 05:15:25

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: agm077317818).

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 agm077317818
data_agm077317818
_cell_length_a     5.97640
_cell_length_b     5.97640
_cell_length_c     11.94588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       369.51135
_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 0.27291 0.40461 0.11434 1.00000
  Zn2 Zn 0.59539 0.86830 0.44767 1.00000
  Zn3 Zn 0.13170 0.72709 0.78101 1.00000
  Zn4 Zn 0.86830 0.59539 0.55233 1.00000
  Zn5 Zn 0.40461 0.27291 0.88566 1.00000
  Zn6 Zn 0.72709 0.13170 0.21899 1.00000
  H1 H 0.36770 0.00000 0.83333 1.00000
  H2 H 0.00000 0.36770 0.16667 1.00000
  H3 H 0.63230 0.63230 0.50000 1.00000
  H4 H 0.77071 0.00000 0.33333 1.00000
  H5 H 0.00000 0.77071 0.66667 1.00000
  H6 H 0.22929 0.22929 0.00000 1.00000
  Cl1 Cl 0.51955 0.84339 0.07391 1.00000
  Cl2 Cl 0.15661 0.67615 0.40724 1.00000
  Cl3 Cl 0.32385 0.48045 0.74058 1.00000
  Cl4 Cl 0.67615 0.15661 0.59276 1.00000
  Cl5 Cl 0.84339 0.51955 0.92609 1.00000
  Cl6 Cl 0.48045 0.32385 0.25942 1.00000
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