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BiH2F6

Alexandria ALEX

Alex-ID: agm005685362 · Space group: P-1 (#2)

Basic Information

Formula
BiH2F6
Alex-ID
agm005685362
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.88
ų
Cell a
4.3739
Å
Cell b
12.9702
Å
Cell c
9.3761
Å
α angle
58.32
°
β angle
44.12
°
γ angle
48.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH2F6
Bi
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-2.1240
eV/atom
Corrected total energy
-75.9988
eV
Raw total energy
-75.9988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4947
eV
DOS at Fermi level
4.1371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2434_spg2

Decomposition

Bi3F11 BiH7F12 HF

Computed at

2023-07-07 11:37:34.760887

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: agm005685362).

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 agm005685362
data_agm005685362
_cell_length_a     4.37393
_cell_length_b     12.97025
_cell_length_c     9.37614
_cell_angle_alpha  58.32098
_cell_angle_beta   44.12033
_cell_angle_gamma  48.18717
_cell_volume       274.88447
_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 0.90917 0.86797 0.23014 1.00000
  Bi2 Bi 0.09083 0.13203 0.76986 1.00000
  H1 H 0.59213 0.38115 0.31139 1.00000
  H2 H 0.86926 0.61020 0.72330 1.00000
  H3 H 0.40787 0.61885 0.68861 1.00000
  H4 H 0.13074 0.38980 0.27670 1.00000
  F1 F 0.72600 0.36058 0.38024 1.00000
  F2 F 0.58985 0.59713 0.79157 1.00000
  F3 F 0.27400 0.63942 0.61976 1.00000
  F4 F 0.41015 0.40287 0.20843 1.00000
  F5 F 0.60724 0.10901 0.45785 1.00000
  F6 F 0.66938 0.34446 0.76705 1.00000
  F7 F 0.39276 0.89099 0.54215 1.00000
  F8 F 0.33062 0.65554 0.23295 1.00000
  F9 F 0.55841 0.12344 0.80202 1.00000
  F10 F 0.37213 0.90244 0.88119 1.00000
  F11 F 0.44159 0.87656 0.19798 1.00000
  F12 F 0.62787 0.09756 0.11881 1.00000
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