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Bi(O3F)2

Alexandria ALEX

Alex-ID: agm005774620 · Space group: P-1 (#2)

Basic Information

Formula
Bi(O3F)2
Alex-ID
agm005774620
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
152.32
ų
Cell a
3.6264
Å
Cell b
7.1937
Å
Cell c
7.3122
Å
α angle
116.09
°
β angle
109.31
°
γ angle
97.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(O3F)2
Bi
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.9880
eV/atom
Corrected total energy
-45.3629
eV
Raw total energy
-41.1491
eV

Electronic Structure

Indirect band gap
0.3312
eV
Direct band gap
0.4686
eV
DOS at Fermi level
0.2038
Total magnetisation
2.9963
μB

Additional Information

Prototype ID

AB2C6_569_spg12

Decomposition

BiO5F3 BiO4 O2

Computed at

2023-07-09 02:35:23.077425

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: agm005774620).

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 agm005774620
data_agm005774620
_cell_length_a     3.62639
_cell_length_b     7.19371
_cell_length_c     7.31223
_cell_angle_alpha  116.08880
_cell_angle_beta   109.31038
_cell_angle_gamma  97.98040
_cell_volume       152.31834
_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 0.00000 0.00000 0.00000 1.00000
  O1 O 0.98977 0.56080 0.25192 1.00000
  O2 O 0.01023 0.43920 0.74808 1.00000
  O3 O 0.72728 0.71634 0.70948 1.00000
  O4 O 0.81383 0.25954 0.57836 1.00000
  O5 O 0.18617 0.74046 0.42164 1.00000
  O6 O 0.27272 0.28366 0.29052 1.00000
  F1 F 0.54257 0.88971 0.11578 1.00000
  F2 F 0.45743 0.11029 0.88422 1.00000
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