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CdCl2

Alexandria ALEX

Alex-ID: agm005479671 · Space group: I4/mcm (#140)

Basic Information

Formula
CdCl2
Alex-ID
agm005479671
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
135.24
ų
Cell a
5.6029
Å
Cell b
5.6029
Å
Cell c
5.6029
Å
α angle
110.62
°
β angle
110.62
°
γ angle
107.20
°

Composition

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

Energy & Stability

Energy above hull
0.3485
eV/atom
Formation energy
-1.1333
eV/atom
Corrected total energy
-13.6622
eV
Raw total energy
-13.6622
eV

Electronic Structure

Indirect band gap
0.9326
eV
Direct band gap
1.0371
eV
DOS at Fermi level
-0.0424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_166_spg140

Decomposition

CdCl2

Computed at

2023-03-19 08:14:51.419565

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: agm005479671).

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 agm005479671
data_agm005479671
_cell_length_a     5.60288
_cell_length_b     5.60288
_cell_length_c     5.60288
_cell_angle_alpha  110.61846
_cell_angle_beta   110.61846
_cell_angle_gamma  107.20034
_cell_volume       135.23891
_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 0.25000 0.25000 0.00000 1.00000
  Cd2 Cd 0.75000 0.75000 0.00000 1.00000
  Cl1 Cl 0.31209 0.81209 0.12419 1.00000
  Cl2 Cl 0.68791 0.18791 0.87581 1.00000
  Cl3 Cl 0.18791 0.31209 0.50000 1.00000
  Cl4 Cl 0.81209 0.68791 0.50000 1.00000
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