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KCdCl2

Alexandria ALEX

Alex-ID: agm005804198 · Space group: Imma (#74)

Basic Information

Formula
KCdCl2
Alex-ID
agm005804198
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
251.57
ų
Cell a
5.5086
Å
Cell b
5.7779
Å
Cell c
8.8545
Å
α angle
109.04
°
β angle
108.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdCl2
K
2.00 · 25.0%
Cd
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-1.4308
eV/atom
Corrected total energy
-20.5136
eV
Raw total energy
-20.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9042_spg74

Decomposition

KCdCl3 K6CdCl8 Cd

Computed at

2023-07-11 22:18:49.298818

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: agm005804198).

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 agm005804198
data_agm005804198
_cell_length_a     5.50863
_cell_length_b     5.77790
_cell_length_c     8.85455
_cell_angle_alpha  109.03891
_cell_angle_beta   108.12279
_cell_angle_gamma  90.00039
_cell_volume       251.57248
_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 0.54246 0.91873 0.57087 1.00000
  K2 K 0.04247 0.41873 0.57088 1.00000
  Cd1 Cd 0.04244 0.91872 0.07087 1.00000
  Cd2 Cd 0.04245 0.41874 0.07088 1.00000
  Cl1 Cl 0.15111 0.02449 0.79703 1.00000
  Cl2 Cl 0.93380 0.81297 0.34472 1.00000
  Cl3 Cl 0.42497 0.31297 0.34471 1.00000
  Cl4 Cl 0.65996 0.52449 0.79703 1.00000
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