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ZnICl

Alexandria ALEX

Alex-ID: agm005605253 · Space group: Amm2 (#38)

Basic Information

Formula
ZnICl
Alex-ID
agm005605253
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
242.52
ų
Cell a
3.6842
Å
Cell b
4.9732
Å
Cell c
14.2496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnICl
Zn
2.00 · 33.3%
I
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2628
eV/atom
Formation energy
-0.8070
eV/atom
Corrected total energy
-13.0065
eV
Raw total energy
-13.0065
eV

Electronic Structure

Indirect band gap
0.7751
eV
Direct band gap
0.7751
eV
DOS at Fermi level
-0.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10113_spg38

Decomposition

ZnI2 ZnCl2

Computed at

2023-06-17 05:32:12.297392

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: agm005605253).

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 agm005605253
data_agm005605253
_cell_length_a     3.68420
_cell_length_b     4.97325
_cell_length_c     14.24960
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00003
_cell_angle_gamma  111.74038
_cell_volume       242.51660
_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 0.58549 0.17098 1.00000 1.00000
  Zn2 Zn 0.30340 0.60679 0.50000 1.00000
  I1 I 0.80321 0.60642 0.36413 1.00000
  I2 I 0.80321 0.60642 0.63587 1.00000
  Cl1 Cl 0.08564 0.17129 0.88984 1.00000
  Cl2 Cl 0.08564 0.17129 0.11016 1.00000
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