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LiBF4

Alexandria ALEX

Alex-ID: agm077703377 · Space group: P1 (#1)

Basic Information

Formula
LiBF4
Alex-ID
agm077703377
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
176.65
ų
Cell a
4.8732
Å
Cell b
5.1424
Å
Cell c
8.3629
Å
α angle
75.83
°
β angle
73.09
°
γ angle
62.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBF4
Li
2.00 · 16.7%
B
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-3.2672
eV/atom
Corrected total energy
-67.7539
eV
Raw total energy
-67.7539
eV

Electronic Structure

Indirect band gap
8.0956
eV
Direct band gap
8.0960
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3055
μB

Additional Information

Prototype ID

ABC4_71_spg43

Decomposition

LiBF4

Computed at

2025-01-09 17:43:11

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: agm077703377).

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 agm077703377
data_agm077703377
_cell_length_a     4.87315
_cell_length_b     5.14241
_cell_length_c     8.36291
_cell_angle_alpha  75.82930
_cell_angle_beta   73.09327
_cell_angle_gamma  62.70233
_cell_volume       176.64729
_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 0.53163 0.82460 0.89835 1.00000
  Li2 Li 0.75933 0.29827 0.39695 1.00000
  B1 B 0.13233 0.67551 0.26987 1.00000
  B2 B 0.90969 0.20104 0.76980 1.00000
  F1 F 0.32779 0.53091 0.39025 1.00000
  F2 F 0.81904 0.24948 0.61558 1.00000
  F3 F 0.30925 0.75499 0.11591 1.00000
  F4 F 0.73463 0.06443 0.89757 1.00000
  F5 F 0.87414 0.93075 0.33057 1.00000
  F6 F 0.23603 0.01443 0.75373 1.00000
  F7 F 0.01723 0.48224 0.24673 1.00000
  F8 F 0.84889 0.47333 0.81469 1.00000
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