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LiBF4

Alexandria ALEX

Alex-ID: agm003223012 · Space group: P3_121 (#152)

Basic Information

Formula
LiBF4
Alex-ID
agm003223012
Elements
3
Sites
18
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
240.39
ų
Cell a
4.9899
Å
Cell b
4.9899
Å
Cell c
11.1481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBF4
Li
3.00 · 16.7%
B
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2692
eV/atom
Corrected total energy
-101.6668
eV
Raw total energy
-101.6668
eV

Electronic Structure

Indirect band gap
8.2741
eV
Direct band gap
8.3199
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2914
μB

Additional Information

Prototype ID

ABC4_78_spg152

Decomposition

LiBF4

Computed at

2021-12-15 23:31:51.536801

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: agm003223012).

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 agm003223012
data_agm003223012
_cell_length_a     4.98994
_cell_length_b     4.98994
_cell_length_c     11.14812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.39317
_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 0.00000 0.46246 0.66667 1.00000
  Li2 Li 0.46246 0.00000 0.33333 1.00000
  Li3 Li 0.53754 0.53754 0.00000 1.00000
  B1 B 0.53924 0.53924 0.50000 1.00000
  B2 B 1.00000 0.46076 0.16667 1.00000
  B3 B 0.46076 1.00000 0.83333 1.00000
  F1 F 0.57634 0.90041 0.92928 1.00000
  F2 F 0.09959 0.67593 0.26261 1.00000
  F3 F 0.32407 0.42366 0.59594 1.00000
  F4 F 0.67593 0.09959 0.73739 1.00000
  F5 F 0.42366 0.32407 0.40406 1.00000
  F6 F 0.90041 0.57634 0.07072 1.00000
  F7 F 0.24700 0.42028 0.12728 1.00000
  F8 F 0.57972 0.82672 0.46062 1.00000
  F9 F 0.17328 0.75300 0.79395 1.00000
  F10 F 0.82672 0.57972 0.53938 1.00000
  F11 F 0.75300 0.17328 0.20605 1.00000
  F12 F 0.42028 0.24700 0.87272 1.00000
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