Navigation

HEAS Data Platform · Materials Science Database

Zn(CuCl2)2

Alexandria ALEX

Alex-ID: agm096705336 · Space group: P1 (#1)

Basic Information

Formula
Zn(CuCl2)2
Alex-ID
agm096705336
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.81
ų
Cell a
3.8697
Å
Cell b
5.3996
Å
Cell c
8.1338
Å
α angle
91.01
°
β angle
91.92
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CuCl2)2
Zn
1.00 · 14.3%
Cu
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.9993
eV/atom
Corrected total energy
-21.6084
eV
Raw total energy
-21.6084
eV

Electronic Structure

Indirect band gap
1.5515
eV
Direct band gap
1.6213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Cu3Cl4 Cu ZnCl2

Computed at

2025-04-10 15:47:48

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: agm096705336).

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 agm096705336
data_agm096705336
_cell_length_a     3.86970
_cell_length_b     5.39957
_cell_length_c     8.13381
_cell_angle_alpha  91.00693
_cell_angle_beta   91.91992
_cell_angle_gamma  89.02411
_cell_volume       169.80901
_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 0.68035 0.97680 0.85628 1.00000
  Cu1 Cu 0.94125 0.99800 0.25039 1.00000
  Cu2 Cu 0.08598 0.56851 0.49948 1.00000
  Cl1 Cl 0.17106 0.21509 0.84255 1.00000
  Cl2 Cl 0.30011 0.25968 0.35464 1.00000
  Cl3 Cl 0.63446 0.74263 0.61166 1.00000
  Cl4 Cl 0.68680 0.73930 0.08499 1.00000
Get direct link