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CsK(CuCl2)2

Alexandria ALEX

Alex-ID: agm045493703 · Space group: I222 (#23)

Basic Information

Formula
CsK(CuCl2)2
Alex-ID
agm045493703
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
263.74
ų
Cell a
6.9944
Å
Cell b
7.0438
Å
Cell c
7.0249
Å
α angle
109.34
°
β angle
115.22
°
γ angle
104.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(CuCl2)2
Cs
1.00 · 12.5%
K
1.00 · 12.5%
Cu
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.5013
eV/atom
Corrected total energy
-27.3041
eV
Raw total energy
-27.3041
eV

Electronic Structure

Indirect band gap
2.5659
eV
Direct band gap
2.8654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Cs3Cu3Cl8 K(CuCl2)2 KCl Cu

Computed at

2025-01-20 16:08:56

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: agm045493703).

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 agm045493703
data_agm045493703
_cell_length_a     6.99439
_cell_length_b     7.04384
_cell_length_c     7.02491
_cell_angle_alpha  109.34484
_cell_angle_beta   115.22284
_cell_angle_gamma  104.08957
_cell_volume       263.73676
_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
  Cs1 Cs 0.91442 0.04749 0.94726 1.00000
  K1 K 0.41388 0.54986 0.94925 1.00000
  Cu1 Cu 0.75084 0.38535 0.44704 1.00000
  Cu2 Cu 0.07977 0.70933 0.44580 1.00000
  Cl1 Cl 0.31886 0.91563 0.82843 1.00000
  Cl2 Cl 0.92715 0.17947 0.48225 1.00000
  Cl3 Cl 0.50931 0.52654 0.41201 1.00000
  Cl4 Cl 0.90136 0.56837 0.06340 1.00000
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