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CdCuCl4

Alexandria ALEX

Alex-ID: agm005756906 · Space group: C2/c (#15)

Basic Information

Formula
CdCuCl4
Alex-ID
agm005756906
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.60
ų
Cell a
3.9595
Å
Cell b
8.0905
Å
Cell c
10.4172
Å
α angle
88.41
°
β angle
79.04
°
γ angle
75.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCuCl4
Cd
2.00 · 16.7%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-1.1503
eV/atom
Corrected total energy
-34.0008
eV
Raw total energy
-34.0008
eV

Electronic Structure

Indirect band gap
0.5068
eV
Direct band gap
0.5524
eV
DOS at Fermi level
-0.4247
Total magnetisation
1.9910
μB

Additional Information

Prototype ID

ABC4_171_spg15

Decomposition

CuCl2 CdCl2

Computed at

2023-07-27 22:35:24.864547

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: agm005756906).

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 agm005756906
data_agm005756906
_cell_length_a     3.95946
_cell_length_b     8.09053
_cell_length_c     10.41717
_cell_angle_alpha  88.41183
_cell_angle_beta   79.04457
_cell_angle_gamma  75.83605
_cell_volume       317.60200
_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 0.71819 0.75000 0.25000 1.00000
  Cd2 Cd 0.28181 0.25000 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.71880 0.21513 0.92996 1.00000
  Cl2 Cl 0.86389 0.28487 0.57004 1.00000
  Cl3 Cl 0.57487 0.94183 0.66576 1.00000
  Cl4 Cl 0.18247 0.55817 0.83424 1.00000
  Cl5 Cl 0.42513 0.05817 0.33424 1.00000
  Cl6 Cl 0.28120 0.78487 0.07004 1.00000
  Cl7 Cl 0.13611 0.71513 0.42996 1.00000
  Cl8 Cl 0.81753 0.44183 0.16576 1.00000
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