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Cs4KCl

Alexandria ALEX

Alex-ID: agm005773491 · Space group: C2/c (#15)

Basic Information

Formula
Cs4KCl
Alex-ID
agm005773491
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
992.80
ų
Cell a
9.1116
Å
Cell b
9.8221
Å
Cell c
12.4323
Å
α angle
105.29
°
β angle
111.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4KCl
Cs
8.00 · 66.7%
K
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.7098
eV/atom
Corrected total energy
-20.0816
eV
Raw total energy
-20.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.3914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1161_spg15

Decomposition

Cs6K7 Cs CsCl

Computed at

2023-07-28 04:47:57.647041

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: agm005773491).

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 agm005773491
data_agm005773491
_cell_length_a     9.11158
_cell_length_b     9.82208
_cell_length_c     12.43230
_cell_angle_alpha  105.28700
_cell_angle_beta   111.49663
_cell_angle_gamma  90.00001
_cell_volume       992.79769
_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 0.50017 0.05983 0.79409 1.00000
  Cs2 Cs 0.70608 0.44017 0.20591 1.00000
  Cs3 Cs 0.49983 0.94017 0.20591 1.00000
  Cs4 Cs 0.29392 0.55983 0.79409 1.00000
  Cs5 Cs 0.85392 0.83088 0.59731 1.00000
  Cs6 Cs 0.25660 0.66912 0.40269 1.00000
  Cs7 Cs 0.14608 0.16912 0.40269 1.00000
  Cs8 Cs 0.74340 0.33088 0.59731 1.00000
  K1 K 0.89700 0.75000 0.00000 1.00000
  K2 K 0.10300 0.25000 1.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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