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Cd(CuCl2)2

Alexandria ALEX

Alex-ID: agm096237049 · Space group: P1 (#1)

Basic Information

Formula
Cd(CuCl2)2
Alex-ID
agm096237049
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.85
ų
Cell a
5.1039
Å
Cell b
4.2774
Å
Cell c
8.5132
Å
α angle
89.60
°
β angle
90.25
°
γ angle
89.89
°

Composition

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

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.9696
eV/atom
Corrected total energy
-21.0459
eV
Raw total energy
-21.0459
eV

Electronic Structure

Indirect band gap
1.3277
eV
Direct band gap
1.4329
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Cu3Cl4 Cu CdCl2

Computed at

2025-04-10 16:05:06

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: agm096237049).

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 agm096237049
data_agm096237049
_cell_length_a     5.10391
_cell_length_b     4.27739
_cell_length_c     8.51321
_cell_angle_alpha  89.59677
_cell_angle_beta   90.25264
_cell_angle_gamma  89.89315
_cell_volume       185.84850
_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
  Cd1 Cd 0.42265 0.15039 0.14306 1.00000
  Cu1 Cu 0.97195 0.41497 0.75773 1.00000
  Cu2 Cu 0.39130 0.40091 0.54331 1.00000
  Cl1 Cl 0.18817 0.06605 0.88451 1.00000
  Cl2 Cl 0.15439 0.12427 0.38954 1.00000
  Cl3 Cl 0.68260 0.70027 0.64318 1.00000
  Cl4 Cl 0.68894 0.64314 0.13867 1.00000
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