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CsKBiCl6

Alexandria ALEX

Alex-ID: agm005100407 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsKBiCl6
Alex-ID
agm005100407
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
378.12
ų
Cell a
7.7558
Å
Cell b
7.7561
Å
Cell c
7.2582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKBiCl6
Cs
1.00 · 11.1%
K
1.00 · 11.1%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-1.6983
eV/atom
Corrected total energy
-28.6471
eV
Raw total energy
-28.6471
eV

Electronic Structure

Indirect band gap
0.0575
eV
Direct band gap
0.2004
eV
DOS at Fermi level
4.6692
Total magnetisation
0.7408
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K3BiCl6 CsCl5 K3Bi2Cl9 Cs3Bi2Cl9

Computed at

2022-12-21 17:42:05.209903

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: agm005100407).

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 agm005100407
data_agm005100407
_cell_length_a     7.75577
_cell_length_b     7.75614
_cell_length_c     7.25817
_cell_angle_alpha  90.00190
_cell_angle_beta   90.00357
_cell_angle_gamma  60.00103
_cell_volume       378.12271
_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 0.99998 0.00000 0.99999 1.00000
  K1 K 0.66664 0.66668 0.49999 1.00000
  Bi1 Bi 0.33328 0.33337 0.49998 1.00000
  Cl1 Cl 0.05056 0.34309 0.28986 1.00000
  Cl2 Cl 0.34307 0.05058 0.71015 1.00000
  Cl3 Cl 0.60631 0.34310 0.71013 1.00000
  Cl4 Cl 0.05056 0.60633 0.71013 1.00000
  Cl5 Cl 0.34307 0.60632 0.28984 1.00000
  Cl6 Cl 0.60631 0.05058 0.28985 1.00000
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