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BaBi2Br2O5

Alexandria ALEX

Alex-ID: agm005506946 · Space group: I4mm (#107)

Basic Information

Formula
BaBi2Br2O5
Alex-ID
agm005506946
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
226.20
ų
Cell a
14.0578
Å
Cell b
14.0578
Å
Cell c
14.0578
Å
α angle
163.42
°
β angle
163.42
°
γ angle
23.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi2Br2O5
Ba
1.00 · 10.0%
Bi
2.00 · 20.0%
Br
2.00 · 20.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3657
eV/atom
Formation energy
-1.2742
eV/atom
Corrected total energy
-50.5639
eV
Raw total energy
-47.0524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.9485
Total magnetisation
2.0514
μB

Additional Information

Prototype ID

AB2C2D5_32_spg107

Decomposition

Bi4Br2O5 BaBiBrO2 Ba(BrO3)2

Computed at

2023-03-21 02:37:35.469421

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: agm005506946).

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 agm005506946
data_agm005506946
_cell_length_a     14.05784
_cell_length_b     14.05784
_cell_length_c     14.05784
_cell_angle_alpha  163.41886
_cell_angle_beta   163.41886
_cell_angle_gamma  23.53258
_cell_volume       226.19507
_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
  Ba1 Ba 0.50363 0.50363 0.00000 1.00000
  Bi1 Bi 0.63592 0.63592 0.00000 1.00000
  Bi2 Bi 0.91003 0.91003 0.00000 1.00000
  Br1 Br 0.81504 0.81504 0.00000 1.00000
  Br2 Br 0.19692 0.19692 0.00000 1.00000
  O1 O 0.43001 0.93001 0.50000 1.00000
  O2 O 0.93001 0.43001 0.50000 1.00000
  O3 O 0.59336 0.09336 0.50000 1.00000
  O4 O 0.09336 0.59336 0.50000 1.00000
  O5 O 0.99092 0.99092 0.00000 1.00000
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