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Bi2ClF2

Alexandria ALEX

Alex-ID: agm003395451 · Space group: I4_1md (#109)

Basic Information

Formula
Bi2ClF2
Alex-ID
agm003395451
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
257.30
ų
Cell a
7.4959
Å
Cell b
7.4959
Å
Cell c
7.0046
Å
α angle
122.35
°
β angle
122.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2ClF2
Bi
4.00 · 40.0%
Cl
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4040
eV/atom
Formation energy
-1.4730
eV/atom
Corrected total energy
-38.4441
eV
Raw total energy
-38.4441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6575
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2_1593_spg109

Decomposition

BiCl3 Bi BiF3

Computed at

2022-02-19 16:17:09.997412

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: agm003395451).

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 agm003395451
data_agm003395451
_cell_length_a     7.49587
_cell_length_b     7.49587
_cell_length_c     7.00457
_cell_angle_alpha  122.34869
_cell_angle_beta   122.34869
_cell_angle_gamma  90.00000
_cell_volume       257.30165
_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 0.39364 0.63064 0.78728 1.00000
  Bi2 Bi 0.40664 0.14364 0.28728 1.00000
  Bi3 Bi 0.88064 0.14364 0.28728 1.00000
  Bi4 Bi 0.39364 0.15664 0.78728 1.00000
  Cl1 Cl 0.93740 0.93740 0.87480 1.00000
  Cl2 Cl 0.18740 0.68740 0.37480 1.00000
  F1 F 0.72798 0.05226 0.45597 1.00000
  F2 F 0.65371 0.47798 0.95597 1.00000
  F3 F 0.30226 0.47798 0.95597 1.00000
  F4 F 0.72798 0.40371 0.45597 1.00000
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