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CsKICl

Alexandria ALEX

Alex-ID: agm005201618 · Space group: R-3m (#166)

Basic Information

Formula
CsKICl
Alex-ID
agm005201618
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
407.74
ų
Cell a
6.0170
Å
Cell b
6.0170
Å
Cell c
13.4603
Å
α angle
77.08
°
β angle
77.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKICl
Cs
2.00 · 25.0%
K
2.00 · 25.0%
I
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-1.8310
eV/atom
Corrected total energy
-24.1731
eV
Raw total energy
-24.1731
eV

Electronic Structure

Indirect band gap
3.9221
eV
Direct band gap
3.9241
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

CsI KCl

Computed at

2022-07-10 10:45:34.687453

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: agm005201618).

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 agm005201618
data_agm005201618
_cell_length_a     6.01703
_cell_length_b     6.01703
_cell_length_c     13.46031
_cell_angle_alpha  77.08473
_cell_angle_beta   77.08473
_cell_angle_gamma  60.00000
_cell_volume       407.73839
_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 0.62132 0.62132 0.13604 1.00000
  Cs2 Cs 0.37868 0.37868 0.86396 1.00000
  K1 K 0.78887 0.78887 0.63338 1.00000
  K2 K 0.21113 0.21113 0.36662 1.00000
  I1 I 0.11946 0.11946 0.64163 1.00000
  I2 I 0.88054 0.88054 0.35837 1.00000
  Cl1 Cl 0.70941 0.70941 0.87178 1.00000
  Cl2 Cl 0.29059 0.29059 0.12822 1.00000
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