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LiBeF3

Alexandria ALEX

Alex-ID: agm005758367 · Space group: C2/c (#15)

Basic Information

Formula
LiBeF3
Alex-ID
agm005758367
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.57
ų
Cell a
5.1061
Å
Cell b
6.5038
Å
Cell c
6.5038
Å
α angle
86.09
°
β angle
75.57
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeF3
Li
4.00 · 20.0%
Be
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-3.4264
eV/atom
Corrected total energy
-108.1349
eV
Raw total energy
-108.1349
eV

Electronic Structure

Indirect band gap
8.0514
eV
Direct band gap
8.0876
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2291
μB

Additional Information

Prototype ID

ABC3_59_spg15

Decomposition

Li2BeF4 BeF2

Computed at

2023-07-04 13:35:55.659000

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: agm005758367).

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 agm005758367
data_agm005758367
_cell_length_a     5.10608
_cell_length_b     6.50378
_cell_length_c     6.50378
_cell_angle_alpha  86.08755
_cell_angle_beta   75.57186
_cell_angle_gamma  75.57186
_cell_volume       202.56950
_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 0.25000 0.89364 0.10636 1.00000
  Li2 Li 0.75000 0.10636 0.89364 1.00000
  Li3 Li 0.25000 0.23744 0.76256 1.00000
  Li4 Li 0.75000 0.76256 0.23744 1.00000
  Be1 Be 0.75988 0.61455 0.78813 1.00000
  Be2 Be 0.74012 0.21187 0.38545 1.00000
  Be3 Be 0.24012 0.38545 0.21187 1.00000
  Be4 Be 0.25988 0.78813 0.61455 1.00000
  F1 F 0.64975 0.78449 0.96722 1.00000
  F2 F 0.85025 0.03278 0.21551 1.00000
  F3 F 0.35025 0.21551 0.03278 1.00000
  F4 F 0.14975 0.96722 0.78449 1.00000
  F5 F 0.86419 0.38543 0.86351 1.00000
  F6 F 0.63581 0.13649 0.61457 1.00000
  F7 F 0.13581 0.61457 0.13649 1.00000
  F8 F 0.36419 0.86351 0.38543 1.00000
  F9 F 0.51632 0.62260 0.67537 1.00000
  F10 F 0.98368 0.32463 0.37740 1.00000
  F11 F 0.48368 0.37740 0.32463 1.00000
  F12 F 0.01632 0.67537 0.62260 1.00000
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