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CsBiClF3

Alexandria ALEX

Alex-ID: agm020064124 · Space group: P-1 (#2)

Basic Information

Formula
CsBiClF3
Alex-ID
agm020064124
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
333.63
ų
Cell a
4.5267
Å
Cell b
8.1608
Å
Cell c
9.6325
Å
α angle
107.89
°
β angle
90.63
°
γ angle
99.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBiClF3
Cs
2.00 · 16.7%
Bi
2.00 · 16.7%
Cl
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-2.6202
eV/atom
Corrected total energy
-51.9478
eV
Raw total energy
-51.9478
eV

Electronic Structure

Indirect band gap
4.1198
eV
Direct band gap
4.1263
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_26_spg2

Decomposition

CsBi2F7 Cs3BiCl6 CsCl

Computed at

2024-12-17 20:44:59

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: agm020064124).

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 agm020064124
data_agm020064124
_cell_length_a     4.52673
_cell_length_b     8.16083
_cell_length_c     9.63254
_cell_angle_alpha  107.88786
_cell_angle_beta   90.63036
_cell_angle_gamma  99.17234
_cell_volume       333.63021
_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 0.93461 0.28346 0.63899 1.00000
  Cs2 Cs 0.06539 0.71654 0.36101 1.00000
  Bi1 Bi 0.40937 0.18092 0.20849 1.00000
  Bi2 Bi 0.59063 0.81908 0.79151 1.00000
  Cl1 Cl 0.52835 0.82172 0.09304 1.00000
  Cl2 Cl 0.47165 0.17828 0.90696 1.00000
  F1 F 0.50992 0.54078 0.69619 1.00000
  F2 F 0.61983 0.86710 0.58320 1.00000
  F3 F 0.38017 0.13290 0.41680 1.00000
  F4 F 0.49008 0.45922 0.30381 1.00000
  F5 F 0.09403 0.77361 0.75134 1.00000
  F6 F 0.90597 0.22639 0.24866 1.00000
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