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CdCl2

Alexandria ALEX

Alex-ID: agm005447629 · Space group: I4_1/amd (#141)

Basic Information

Formula
CdCl2
Alex-ID
agm005447629
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
156.33
ų
Cell a
13.9562
Å
Cell b
13.9562
Å
Cell c
13.9562
Å
α angle
166.12
°
β angle
166.12
°
γ angle
19.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCl2
Cd
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3399
eV/atom
Formation energy
-1.1420
eV/atom
Corrected total energy
-13.7144
eV
Raw total energy
-13.7144
eV

Electronic Structure

Indirect band gap
2.1185
eV
Direct band gap
2.1622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

CdCl2

Computed at

2023-03-22 18:09:06.629768

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: agm005447629).

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 agm005447629
data_agm005447629
_cell_length_a     13.95617
_cell_length_b     13.95617
_cell_length_c     13.95617
_cell_angle_alpha  166.12368
_cell_angle_beta   166.12368
_cell_angle_gamma  19.67264
_cell_volume       156.33166
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.55760 0.55760 0.00000 1.00000
  Cl2 Cl 0.19240 0.69240 0.50000 1.00000
  Cl3 Cl 0.44240 0.44240 0.00000 1.00000
  Cl4 Cl 0.30760 0.80760 0.50000 1.00000
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