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Cs2KCeCl6

Alexandria ALEX

Alex-ID: agm017151596 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2KCeCl6
Alex-ID
agm017151596
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.06
ų
Cell a
8.0507
Å
Cell b
8.0507
Å
Cell c
8.2335
Å
α angle
60.42
°
β angle
60.42
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KCeCl6
Cs
2.00 · 20.0%
K
1.00 · 10.0%
Ce
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-2.4781
eV/atom
Corrected total energy
-41.0531
eV
Raw total energy
-41.0531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4513
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs2KCeCl6

Computed at

2024-11-09 15:44:56.134899

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: agm017151596).

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 agm017151596
data_agm017151596
_cell_length_a     8.05070
_cell_length_b     8.05070
_cell_length_c     8.23354
_cell_angle_alpha  60.42314
_cell_angle_beta   60.42314
_cell_angle_gamma  60.10940
_cell_volume       380.05755
_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 0.24702 0.24702 0.76629 1.00000
  Cs2 Cs 0.75298 0.75298 0.23371 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.73179 0.73179 0.68063 1.00000
  Cl2 Cl 0.68962 0.20992 0.81855 1.00000
  Cl3 Cl 0.79008 0.31038 0.18145 1.00000
  Cl4 Cl 0.20992 0.68962 0.81855 1.00000
  Cl5 Cl 0.31038 0.79008 0.18145 1.00000
  Cl6 Cl 0.26821 0.26821 0.31937 1.00000
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