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K(CdCl2)4

Alexandria ALEX

Alex-ID: agm097724202 · Space group: P1 (#1)

Basic Information

Formula
K(CdCl2)4
Alex-ID
agm097724202
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
416.22
ų
Cell a
5.1917
Å
Cell b
9.7537
Å
Cell c
10.5225
Å
α angle
54.53
°
β angle
103.58
°
γ angle
105.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CdCl2)4
K
1.00 · 7.7%
Cd
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-1.4298
eV/atom
Corrected total energy
-33.4149
eV
Raw total energy
-33.4149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1566_spg1

Decomposition

K2Cd3Cl8 CdCl2 Cd

Computed at

2025-06-12 22:37:38

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: agm097724202).

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 agm097724202
data_agm097724202
_cell_length_a     5.19165
_cell_length_b     9.75371
_cell_length_c     10.52254
_cell_angle_alpha  54.52738
_cell_angle_beta   103.57965
_cell_angle_gamma  105.34769
_cell_volume       416.22183
_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
  K1 K 0.26721 0.91106 0.03631 1.00000
  Cd1 Cd 0.66317 0.55941 0.67656 1.00000
  Cd2 Cd 0.14905 0.35442 0.52047 1.00000
  Cd3 Cd 0.57580 0.47250 0.11436 1.00000
  Cd4 Cd 0.14687 0.96853 0.38026 1.00000
  Cl1 Cl 0.69333 0.34446 0.61481 1.00000
  Cl2 Cl 0.12558 0.48087 0.20986 1.00000
  Cl3 Cl 0.01373 0.80002 0.65476 1.00000
  Cl4 Cl 0.87944 0.04501 0.13371 1.00000
  Cl5 Cl 0.66029 0.78628 0.94973 1.00000
  Cl6 Cl 0.56777 0.17320 0.37095 1.00000
  Cl7 Cl 0.41591 0.38667 0.91383 1.00000
  Cl8 Cl 0.34187 0.71758 0.42438 1.00000
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