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K2BiCl5

Alexandria ALEX

Alex-ID: agm003472273 · Space group: I4mm (#107)

Basic Information

Formula
K2BiCl5
Alex-ID
agm003472273
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
271.84
ų
Cell a
7.8361
Å
Cell b
7.8362
Å
Cell c
7.0926
Å
α angle
123.54
°
β angle
123.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BiCl5
K
2.00 · 25.0%
Bi
1.00 · 12.5%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-1.8092
eV/atom
Corrected total energy
-26.8279
eV
Raw total energy
-26.8279
eV

Electronic Structure

Indirect band gap
3.4175
eV
Direct band gap
3.6951
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_425_spg107

Decomposition

K3Bi2Cl9 K3BiCl6

Computed at

2022-05-02 15:22:16.585927

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: agm003472273).

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 agm003472273
data_agm003472273
_cell_length_a     7.83614
_cell_length_b     7.83615
_cell_length_c     7.09263
_cell_angle_alpha  123.54022
_cell_angle_beta   123.53154
_cell_angle_gamma  89.99855
_cell_volume       271.84300
_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
  K1 K 0.25696 0.75691 0.51390 1.00000
  K2 K 0.75694 0.25661 0.51390 1.00000
  Bi1 Bi 0.01149 0.01152 0.02298 1.00000
  Cl1 Cl 0.76062 0.24864 0.00923 1.00000
  Cl2 Cl 0.24859 0.24861 0.00920 1.00000
  Cl3 Cl 0.76051 0.76053 0.00897 1.00000
  Cl4 Cl 0.24846 0.76052 0.00895 1.00000
  Cl5 Cl 0.73343 0.73366 0.46688 1.00000
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