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CsKCeI6

Alexandria ALEX

Alex-ID: agm066291295 · Space group: P-31c (#163)

Basic Information

Formula
CsKCeI6
Alex-ID
agm066291295
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,054.26
ų
Cell a
8.7866
Å
Cell b
8.7866
Å
Cell c
15.7678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKCeI6
Cs
2.00 · 11.1%
K
2.00 · 11.1%
Ce
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.3246
eV/atom
Corrected total energy
-58.2299
eV
Raw total energy
-58.2299
eV

Electronic Structure

Indirect band gap
0.9245
eV
Direct band gap
0.9246
eV
DOS at Fermi level
-0.7053
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

K2CeI6 Cs2CeI6

Computed at

2024-11-07 20:54:04.544061

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: agm066291295).

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 agm066291295
data_agm066291295
_cell_length_a     8.78663
_cell_length_b     8.78663
_cell_length_c     15.76783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1054.25754
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  K1 K 0.33333 0.66667 0.25000 1.00000
  K2 K 0.66667 0.33333 0.75000 1.00000
  Ce1 Ce 0.66667 0.33333 0.25000 1.00000
  Ce2 Ce 0.33333 0.66667 0.75000 1.00000
  I1 I 0.65383 0.60824 0.13764 1.00000
  I2 I 0.95441 0.34617 0.13764 1.00000
  I3 I 0.34617 0.95441 0.63764 1.00000
  I4 I 0.04559 0.65383 0.86236 1.00000
  I5 I 0.39176 0.34617 0.36236 1.00000
  I6 I 0.95441 0.60824 0.36236 1.00000
  I7 I 0.60824 0.95441 0.86236 1.00000
  I8 I 0.65383 0.04559 0.36236 1.00000
  I9 I 0.04559 0.39176 0.63764 1.00000
  I10 I 0.39176 0.04559 0.13764 1.00000
  I11 I 0.60824 0.65383 0.63764 1.00000
  I12 I 0.34617 0.39176 0.86236 1.00000
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