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BaBi4(ClO3)2

Alexandria ALEX

Alex-ID: agm005516536 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaBi4(ClO3)2
Alex-ID
agm005516536
Elements
4
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.13
ų
Cell a
16.7548
Å
Cell b
16.7549
Å
Cell c
16.7551
Å
α angle
166.29
°
β angle
166.29
°
γ angle
19.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi4(ClO3)2
Cl
2.00 · 15.4%
Bi
4.00 · 30.8%
O
6.00 · 46.2%
Ba
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-1.8282
eV/atom
Corrected total energy
-73.4702
eV
Raw total energy
-69.2565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
2.0256
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4D6_51_spg139

Decomposition

Bi3ClO4 BaBiClO2

Computed at

2023-06-01 06:43:40

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: agm005516536).

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 agm005516536
data_agm005516536
_cell_length_a     16.75484
_cell_length_b     16.75493
_cell_length_c     16.75511
_cell_angle_alpha  166.29162
_cell_angle_beta   166.29158
_cell_angle_gamma  19.42902
_cell_volume       264.12720
_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
  Cl1 Cl 0.32979 0.32979 0.00000 1.00000
  Cl2 Cl 0.67021 0.67021 0.00000 1.00000
  Bi1 Bi 0.21270 0.21271 0.00000 1.00000
  Bi2 Bi 0.78730 0.78729 0.00000 1.00000
  Bi3 Bi 0.91422 0.91423 0.00000 1.00000
  Bi4 Bi 0.08578 0.08577 0.00000 1.00000
  O1 O 0.94332 0.44332 0.50000 1.00000
  O2 O 0.55668 0.05668 0.50000 1.00000
  O3 O 0.05668 0.55668 0.50000 1.00000
  O4 O 0.44332 0.94332 0.50000 1.00000
  O5 O 0.75000 0.25000 0.50000 1.00000
  O6 O 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
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