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BiF5

Alexandria ALEX

Alex-ID: agm005223356 · Space group: P-1 (#2)

Basic Information

Formula
BiF5
Alex-ID
agm005223356
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.81
ų
Cell a
6.2526
Å
Cell b
4.2079
Å
Cell c
7.1920
Å
α angle
89.61
°
β angle
93.11
°
γ angle
109.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiF5
Bi
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
-1.9031
eV/atom
Corrected total energy
-44.8047
eV
Raw total energy
-44.8047
eV

Electronic Structure

Indirect band gap
1.3177
eV
Direct band gap
1.4096
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_586_spg2

Decomposition

BiF5

Computed at

2023-04-21 15:00:51.572145

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: agm005223356).

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 agm005223356
data_agm005223356
_cell_length_a     6.25265
_cell_length_b     4.20785
_cell_length_c     7.19201
_cell_angle_alpha  89.61006
_cell_angle_beta   93.11076
_cell_angle_gamma  109.75464
_cell_volume       177.81158
_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
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  F1 F 0.38724 0.44232 0.24868 1.00000
  F2 F 0.61276 0.55768 0.75132 1.00000
  F3 F 0.94823 0.97395 0.33390 1.00000
  F4 F 0.93019 0.46712 0.15887 1.00000
  F5 F 0.38917 0.15964 0.07922 1.00000
  F6 F 0.37664 0.72004 0.42128 1.00000
  F7 F 0.61083 0.84036 0.92078 1.00000
  F8 F 0.62336 0.27996 0.57872 1.00000
  F9 F 0.06981 0.53288 0.84113 1.00000
  F10 F 0.05177 0.02605 0.66610 1.00000
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