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BiOF

Alexandria ALEX

Alex-ID: agm005244322 · Space group: P2_1/c (#14)

Basic Information

Formula
BiOF
Alex-ID
agm005244322
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
207.43
ų
Cell a
5.8637
Å
Cell b
5.8452
Å
Cell c
6.0853
Å
α angle
84.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiOF
Bi
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.2219
eV/atom
Corrected total energy
-67.7019
eV
Raw total energy
-64.8927
eV

Electronic Structure

Indirect band gap
3.1680
eV
Direct band gap
3.2068
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_94_spg14

Decomposition

BiOF

Computed at

2023-05-06 00:45:53.490235

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: agm005244322).

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 agm005244322
data_agm005244322
_cell_length_a     5.86375
_cell_length_b     5.84519
_cell_length_c     6.08528
_cell_angle_alpha  84.00801
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.43178
_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 0.45738 0.75921 0.69318 1.00000
  Bi2 Bi 0.04262 0.75921 0.19318 1.00000
  Bi3 Bi 0.95738 0.24079 0.80682 1.00000
  Bi4 Bi 0.54262 0.24079 0.30682 1.00000
  O1 O 0.17792 0.92804 0.87663 1.00000
  O2 O 0.32208 0.92804 0.37663 1.00000
  O3 O 0.67792 0.07196 0.62337 1.00000
  O4 O 0.82208 0.07196 0.12337 1.00000
  F1 F 0.75872 0.55756 0.97351 1.00000
  F2 F 0.74128 0.55756 0.47351 1.00000
  F3 F 0.25872 0.44244 0.52649 1.00000
  F4 F 0.24128 0.44244 0.02649 1.00000
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