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Ca5Bi6(Cl3O2)4

Alexandria ALEX

Alex-ID: agm003239798 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca5Bi6(Cl3O2)4
Alex-ID
agm003239798
Elements
4
Sites
31
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
691.95
ų
Cell a
12.7396
Å
Cell b
12.7396
Å
Cell c
12.7396
Å
α angle
154.76
°
β angle
127.85
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Bi6(Cl3O2)4
Ca
5.00 · 16.1%
Bi
6.00 · 19.4%
O
8.00 · 25.8%
Cl
12.00 · 38.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2604
eV/atom
Corrected total energy
-158.0800
eV
Raw total energy
-152.4617
eV

Electronic Structure

Indirect band gap
3.0952
eV
Direct band gap
3.3069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C8D12_0_spg71

Decomposition

Ca5Bi6(Cl3O2)4

Computed at

2021-12-28 01:40:53

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: agm003239798).

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 agm003239798
data_agm003239798
_cell_length_a     12.73961
_cell_length_b     12.73961
_cell_length_c     12.73961
_cell_angle_alpha  154.75989
_cell_angle_beta   127.85302
_cell_angle_gamma  58.79064
_cell_volume       691.95271
_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
  Ca1 Ca 0.80865 0.30865 0.50000 1.00000
  Ca2 Ca 0.19135 0.69135 0.50000 1.00000
  Ca3 Ca 0.73080 0.50000 0.23080 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Ca5 Ca 0.26920 0.50000 0.76920 1.00000
  Bi1 Bi 0.06013 0.80352 0.25661 1.00000
  Bi2 Bi 0.30154 0.30154 0.00000 1.00000
  Bi3 Bi 0.54692 0.80352 0.74339 1.00000
  Bi4 Bi 0.45308 0.19648 0.25661 1.00000
  Bi5 Bi 0.69846 0.69846 0.00000 1.00000
  Bi6 Bi 0.93987 0.19648 0.74339 1.00000
  O1 O 0.62349 0.99468 0.11601 1.00000
  O2 O 0.87867 0.50748 0.88399 1.00000
  O3 O 0.12133 0.00532 0.62881 1.00000
  O4 O 0.37651 0.49252 0.37119 1.00000
  O5 O 0.62349 0.50748 0.62881 1.00000
  O6 O 0.87867 0.99468 0.37119 1.00000
  O7 O 0.12133 0.49252 0.11601 1.00000
  O8 O 0.37651 0.00532 0.88399 1.00000
  Cl1 Cl 0.63145 0.13145 0.50000 1.00000
  Cl2 Cl 0.88927 0.62227 0.26700 1.00000
  Cl3 Cl 0.12415 0.12415 0.00000 1.00000
  Cl4 Cl 0.35527 0.62227 0.73300 1.00000
  Cl5 Cl 0.64473 0.37773 0.26700 1.00000
  Cl6 Cl 0.87585 0.87585 0.00000 1.00000
  Cl7 Cl 0.11073 0.37773 0.73300 1.00000
  Cl8 Cl 0.36855 0.86855 0.50000 1.00000
  Cl9 Cl 0.23971 0.00000 0.23971 1.00000
  Cl10 Cl 0.50000 0.50000 0.00000 1.00000
  Cl11 Cl 0.76029 0.00000 0.76029 1.00000
  Cl12 Cl 0.00000 0.50000 0.50000 1.00000
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