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Li2BiF6

Alexandria ALEX

Alex-ID: agm005649339 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Li2BiF6
Alex-ID
agm005649339
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
234.23
ų
Cell a
4.9186
Å
Cell b
4.9186
Å
Cell c
9.6818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2BiF6
Li
4.00 · 22.2%
Bi
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-2.7673
eV/atom
Corrected total energy
-82.2749
eV
Raw total energy
-82.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.5937
Total magnetisation
1.4563
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

LiBiF6 LiBiF4 LiF

Computed at

2023-07-08 11:46:39.531054

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: agm005649339).

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 agm005649339
data_agm005649339
_cell_length_a     4.91863
_cell_length_b     4.91863
_cell_length_c     9.68179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.23132
_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
  Li1 Li 0.50000 0.50000 0.33684 1.00000
  Li2 Li 0.50000 0.50000 0.66316 1.00000
  Li3 Li 0.00000 0.00000 0.16316 1.00000
  Li4 Li 0.00000 0.00000 0.83684 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  F1 F 0.70169 0.70169 0.17105 1.00000
  F2 F 0.70169 0.70169 0.82895 1.00000
  F3 F 0.68707 0.68707 0.50000 1.00000
  F4 F 0.81293 0.18707 0.00000 1.00000
  F5 F 0.79831 0.20169 0.32895 1.00000
  F6 F 0.79831 0.20169 0.67105 1.00000
  F7 F 0.20169 0.79831 0.32895 1.00000
  F8 F 0.20169 0.79831 0.67105 1.00000
  F9 F 0.18707 0.81293 0.00000 1.00000
  F10 F 0.31293 0.31293 0.50000 1.00000
  F11 F 0.29831 0.29831 0.17105 1.00000
  F12 F 0.29831 0.29831 0.82895 1.00000
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