Navigation

HEAS Data Platform · Materials Science Database

Cs4KCl5

Alexandria ALEX

Alex-ID: agm065523484 · Space group: C2/m (#12)

Basic Information

Formula
Cs4KCl5
Alex-ID
agm065523484
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.43
ų
Cell a
8.5006
Å
Cell b
8.5006
Å
Cell c
12.0315
Å
α angle
61.82
°
β angle
61.82
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4KCl5
Cs
4.00 · 40.0%
K
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.2490
eV/atom
Corrected total energy
-33.2875
eV
Raw total energy
-33.2875
eV

Electronic Structure

Indirect band gap
4.8245
eV
Direct band gap
4.8245
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1512
μB

Additional Information

Prototype ID

AB4C5_282_spg12

Decomposition

KCl CsCl

Computed at

2024-11-07 03:46:11.549735

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: agm065523484).

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 agm065523484
data_agm065523484
_cell_length_a     8.50063
_cell_length_b     8.50063
_cell_length_c     12.03148
_cell_angle_alpha  61.81529
_cell_angle_beta   61.81529
_cell_angle_gamma  33.50099
_cell_volume       417.43264
_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 0.39729 0.39729 0.39806 1.00000
  Cs2 Cs 0.80224 0.80224 0.80612 1.00000
  Cs3 Cs 0.19776 0.19776 0.19388 1.00000
  Cs4 Cs 0.60271 0.60271 0.60194 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.41009 0.41009 0.90873 1.00000
  Cl3 Cl 0.80503 0.80503 0.28524 1.00000
  Cl4 Cl 0.19497 0.19497 0.71476 1.00000
  Cl5 Cl 0.58991 0.58991 0.09127 1.00000
Get direct link