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BiBrF2

Alexandria ALEX

Alex-ID: agm003620751 · Space group: Cmcm (#63)

Basic Information

Formula
BiBrF2
Alex-ID
agm003620751
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
165.73
ų
Cell a
3.8467
Å
Cell b
6.2455
Å
Cell c
7.2511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiBrF2
Bi
2.00 · 25.0%
Br
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-2.0516
eV/atom
Corrected total energy
-33.2025
eV
Raw total energy
-33.2025
eV

Electronic Structure

Indirect band gap
2.7926
eV
Direct band gap
3.0496
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_987_spg63

Decomposition

BiBr3 BiF3

Computed at

2022-04-14 10:03:04.721765

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: agm003620751).

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 agm003620751
data_agm003620751
_cell_length_a     3.84673
_cell_length_b     6.24555
_cell_length_c     7.25106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.94484
_cell_volume       165.73155
_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
  Bi1 Bi 0.73919 0.47809 0.75000 1.00000
  Bi2 Bi 0.26081 0.52191 0.25000 1.00000
  Br1 Br 0.93942 0.87902 0.25000 1.00000
  Br2 Br 0.06058 0.12098 0.75000 1.00000
  F1 F 0.31390 0.62794 0.56848 1.00000
  F2 F 0.68610 0.37206 0.43152 1.00000
  F3 F 0.31390 0.62794 0.93152 1.00000
  F4 F 0.68610 0.37206 0.06848 1.00000
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