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Cs3BiCl6

Alexandria ALEX

Alex-ID: agm079100784 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
Cs3BiCl6
Alex-ID
agm079100784
Elements
3
Sites
20
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
763.13
ų
Cell a
9.7377
Å
Cell b
9.7377
Å
Cell c
8.0479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3BiCl6
Cs
6.00 · 30.0%
Bi
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.0085
eV/atom
Corrected total energy
-68.1170
eV
Raw total energy
-68.1170
eV

Electronic Structure

Indirect band gap
4.0161
eV
Direct band gap
4.1268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_107_spg84

Decomposition

Cs3BiCl6

Computed at

2025-01-09 02:28:01

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: agm079100784).

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 agm079100784
data_agm079100784
_cell_length_a     9.73773
_cell_length_b     9.73773
_cell_length_c     8.04793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       763.13215
_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 0.26740 0.94031 0.00000 1.00000
  Cs2 Cs 0.73260 0.05969 0.00000 1.00000
  Cs3 Cs 0.94031 0.73260 0.50000 1.00000
  Cs4 Cs 0.05969 0.26740 0.50000 1.00000
  Cs5 Cs 0.50000 0.50000 0.00000 1.00000
  Cs6 Cs 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.54273 0.80598 0.25704 1.00000
  Cl2 Cl 0.45727 0.19402 0.74296 1.00000
  Cl3 Cl 0.80598 0.45727 0.75704 1.00000
  Cl4 Cl 0.19402 0.54273 0.24296 1.00000
  Cl5 Cl 0.45727 0.19402 0.25704 1.00000
  Cl6 Cl 0.54273 0.80598 0.74296 1.00000
  Cl7 Cl 0.19402 0.54273 0.75704 1.00000
  Cl8 Cl 0.80598 0.45727 0.24296 1.00000
  Cl9 Cl 0.77603 0.05079 0.50000 1.00000
  Cl10 Cl 0.22397 0.94921 0.50000 1.00000
  Cl11 Cl 0.05079 0.22397 0.00000 1.00000
  Cl12 Cl 0.94921 0.77603 0.00000 1.00000
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