Navigation

HEAS Data Platform · Materials Science Database

BiF

Alexandria ALEX

Alex-ID: agm004445264 · Space group: Pmn2_1 (#31)

Basic Information

Formula
BiF
Alex-ID
agm004445264
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
284.87
ų
Cell a
11.2329
Å
Cell b
3.8719
Å
Cell c
6.5499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiF
Bi
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2923
eV/atom
Formation energy
-1.5754
eV/atom
Corrected total energy
-50.7139
eV
Raw total energy
-50.7139
eV

Electronic Structure

Indirect band gap
0.0529
eV
Direct band gap
0.5934
eV
DOS at Fermi level
2.0290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2254_spg65

Decomposition

BiF3 Bi

Computed at

2022-05-30 04:24:46.133555

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: agm004445264).

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 agm004445264
data_agm004445264
_cell_length_a     11.23285
_cell_length_b     3.87194
_cell_length_c     6.54988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.87376
_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 0.85246 0.00491 0.24847 1.00000
  Bi2 Bi 0.64754 0.99509 0.74847 1.00000
  Bi3 Bi 0.14754 0.00491 0.24847 1.00000
  Bi4 Bi 0.35246 0.99509 0.74847 1.00000
  Bi5 Bi 0.00000 0.00834 0.85739 1.00000
  Bi6 Bi 0.50000 0.99166 0.35739 1.00000
  F1 F 0.74485 0.49520 0.65479 1.00000
  F2 F 0.75515 0.50480 0.15479 1.00000
  F3 F 0.25515 0.49520 0.65479 1.00000
  F4 F 0.24485 0.50480 0.15479 1.00000
  F5 F 0.00000 0.50536 0.33806 1.00000
  F6 F 0.50000 0.49464 0.83806 1.00000
Get direct link