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Cs2KCl

Alexandria ALEX

Alex-ID: agm005603386 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2KCl
Alex-ID
agm005603386
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
549.88
ų
Cell a
5.0146
Å
Cell b
8.6820
Å
Cell c
12.6305
Å
α angle
89.85
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KCl
Cs
4.00 · 50.0%
K
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.0862
eV/atom
Corrected total energy
-16.8271
eV
Raw total energy
-16.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
4.5137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1786_spg164

Decomposition

Cs6K7 Cs CsCl

Computed at

2023-07-11 22:36:36.256415

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: agm005603386).

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 agm005603386
data_agm005603386
_cell_length_a     5.01456
_cell_length_b     8.68196
_cell_length_c     12.63050
_cell_angle_alpha  89.84815
_cell_angle_beta   89.99026
_cell_angle_gamma  89.99595
_cell_volume       549.88210
_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 0.27096 0.51935 0.77976 1.00000
  Cs2 Cs 0.77104 0.01949 0.77972 1.00000
  Cs3 Cs 0.77117 0.68824 0.45189 1.00000
  Cs4 Cs 0.27119 0.18800 0.45216 1.00000
  K1 K 0.77113 0.35344 0.11654 1.00000
  K2 K 0.27114 0.85430 0.11516 1.00000
  Cl1 Cl 0.77108 0.35369 0.61613 1.00000
  Cl2 Cl 0.27112 0.85392 0.61569 1.00000
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