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CsKCeCl6

Alexandria ALEX

Alex-ID: agm083211999 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsKCeCl6
Alex-ID
agm083211999
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
401.55
ų
Cell a
7.5374
Å
Cell b
7.5374
Å
Cell c
7.9479
Å
α angle
82.84
°
β angle
97.16
°
γ angle
66.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKCeCl6
Cs
1.00 · 11.1%
K
1.00 · 11.1%
Ce
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-2.4113
eV/atom
Corrected total energy
-37.1172
eV
Raw total energy
-37.1172
eV

Electronic Structure

Indirect band gap
1.7103
eV
Direct band gap
1.7103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

K2CeCl6 Cs2CeCl6

Computed at

2025-02-23 03:37:00

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: agm083211999).

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 agm083211999
data_agm083211999
_cell_length_a     7.53739
_cell_length_b     7.53739
_cell_length_c     7.94795
_cell_angle_alpha  82.83555
_cell_angle_beta   97.16445
_cell_angle_gamma  66.00250
_cell_volume       401.55024
_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 0.04609 0.04609 0.00000 1.00000
  K1 K 0.63515 0.63515 0.50000 1.00000
  Ce1 Ce 0.27868 0.27868 0.50000 1.00000
  Cl1 Cl 0.61129 0.24691 0.68306 1.00000
  Cl2 Cl 0.24691 0.61129 0.31694 1.00000
  Cl3 Cl 0.93718 0.33475 0.31341 1.00000
  Cl4 Cl 0.33475 0.93718 0.68659 1.00000
  Cl5 Cl 0.07081 0.46079 0.72211 1.00000
  Cl6 Cl 0.46079 0.07081 0.27789 1.00000
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