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CdCuCl3

Alexandria ALEX

Alex-ID: agm005803827 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CdCuCl3
Alex-ID
agm005803827
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
536.70
ų
Cell a
7.1761
Å
Cell b
7.4438
Å
Cell c
10.0481
Å
α angle
90.00
°
β angle
89.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCuCl3
Cd
4.00 · 20.0%
Cu
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.1231
eV/atom
Corrected total energy
-57.8415
eV
Raw total energy
-57.8415
eV

Electronic Structure

Indirect band gap
0.9448
eV
Direct band gap
0.9558
eV
DOS at Fermi level
-0.2032
Total magnetisation
0.2787
μB

Additional Information

Prototype ID

ABC3_1126_spg14

Decomposition

Cu3Cl4 Cu CdCl2

Computed at

2023-07-03 10:25:47.211514

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: agm005803827).

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 agm005803827
data_agm005803827
_cell_length_a     7.17606
_cell_length_b     7.44379
_cell_length_c     10.04811
_cell_angle_alpha  90.00000
_cell_angle_beta   89.27375
_cell_angle_gamma  90.00000
_cell_volume       536.69767
_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 0.41734 0.25126 0.50335 1.00000
  Cd2 Cd 0.58266 0.74874 0.49665 1.00000
  Cd3 Cd 0.08266 0.75126 0.99665 1.00000
  Cd4 Cd 0.91734 0.24874 0.00335 1.00000
  Cu1 Cu 0.55665 0.52835 0.87811 1.00000
  Cu2 Cu 0.44335 0.47165 0.12189 1.00000
  Cu3 Cu 0.94335 0.02835 0.62189 1.00000
  Cu4 Cu 0.05665 0.97165 0.37811 1.00000
  Cl1 Cl 0.60956 0.04759 0.65263 1.00000
  Cl2 Cl 0.39044 0.95241 0.34737 1.00000
  Cl3 Cl 0.89044 0.54759 0.84737 1.00000
  Cl4 Cl 0.10956 0.45241 0.15263 1.00000
  Cl5 Cl 0.42547 0.53847 0.66903 1.00000
  Cl6 Cl 0.57453 0.46153 0.33097 1.00000
  Cl7 Cl 0.07453 0.03847 0.83097 1.00000
  Cl8 Cl 0.92547 0.96153 0.16903 1.00000
  Cl9 Cl 0.06203 0.25568 0.48887 1.00000
  Cl10 Cl 0.93797 0.74432 0.51113 1.00000
  Cl11 Cl 0.43797 0.75568 0.01113 1.00000
  Cl12 Cl 0.56203 0.24432 0.98887 1.00000
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