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ZnCuCl4

Alexandria ALEX

Alex-ID: agm003284497 · Space group: P-1 (#2)

Basic Information

Formula
ZnCuCl4
Alex-ID
agm003284497
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.74
ų
Cell a
3.7714
Å
Cell b
6.1309
Å
Cell c
7.1702
Å
α angle
109.47
°
β angle
105.03
°
γ angle
95.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCuCl4
Zn
1.00 · 16.7%
Cu
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.1559
eV/atom
Corrected total energy
-17.3891
eV
Raw total energy
-17.3891
eV

Electronic Structure

Indirect band gap
0.3514
eV
Direct band gap
0.7242
eV
DOS at Fermi level
0.1616
Total magnetisation
1.0126
μB

Additional Information

Prototype ID

ABC4_177_spg2

Decomposition

CuCl2 ZnCl2

Computed at

2022-01-13 19:13:07

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: agm003284497).

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 agm003284497
data_agm003284497
_cell_length_a     3.77137
_cell_length_b     6.13087
_cell_length_c     7.17021
_cell_angle_alpha  109.47124
_cell_angle_beta   105.02822
_cell_angle_gamma  95.77558
_cell_volume       147.74047
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.96851 0.22091 0.78283 1.00000
  Cl2 Cl 0.03149 0.77909 0.21717 1.00000
  Cl3 Cl 0.39096 0.72316 0.79342 1.00000
  Cl4 Cl 0.60904 0.27684 0.20658 1.00000
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