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CsBeBiCl6

Alexandria ALEX

Alex-ID: agm005100104 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
CsBeBiCl6
Alex-ID
agm005100104
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
345.50
ų
Cell a
7.0359
Å
Cell b
7.0577
Å
Cell c
8.0383
Å
α angle
90.06
°
β angle
90.11
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBeBiCl6
Cs
1.00 · 11.1%
Be
1.00 · 11.1%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.7512
eV/atom
Corrected total energy
-31.7475
eV
Raw total energy
-31.7475
eV

Electronic Structure

Indirect band gap
4.3687
eV
Direct band gap
4.3866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_177_spg143

Decomposition

BeCl2 Cs3Bi2Cl9 BiCl3

Computed at

2022-08-12 01:45:05.378762

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: agm005100104).

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 agm005100104
data_agm005100104
_cell_length_a     7.03588
_cell_length_b     7.05770
_cell_length_c     8.03834
_cell_angle_alpha  90.06493
_cell_angle_beta   90.10985
_cell_angle_gamma  59.94851
_cell_volume       345.50330
_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 0.99879 0.99926 0.02073 1.00000
  Be1 Be 0.66678 0.66479 0.31344 1.00000
  Bi1 Bi 0.33415 0.33323 0.57074 1.00000
  Cl1 Cl 0.96048 0.41523 0.29888 1.00000
  Cl2 Cl 0.36643 0.01581 0.73574 1.00000
  Cl3 Cl 0.62172 0.36805 0.73209 1.00000
  Cl4 Cl 0.01219 0.62427 0.72926 1.00000
  Cl5 Cl 0.41643 0.62170 0.29929 1.00000
  Cl6 Cl 0.62279 0.95771 0.29974 1.00000
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