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BeGa4F8

Alexandria ALEX

Alex-ID: agm097633809 · Space group: P1 (#1)

Basic Information

Formula
BeGa4F8
Alex-ID
agm097633809
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
221.89
ų
Cell a
4.8475
Å
Cell b
9.0254
Å
Cell c
7.1586
Å
α angle
46.27
°
β angle
81.51
°
γ angle
78.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeGa4F8
Be
1.00 · 7.7%
Ga
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-2.5793
eV/atom
Corrected total energy
-60.7387
eV
Raw total energy
-60.7387
eV

Electronic Structure

Indirect band gap
3.1172
eV
Direct band gap
3.2387
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1483_spg1

Decomposition

GaF3 Ga BeF2

Computed at

2025-06-20 18:09:39

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: agm097633809).

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 agm097633809
data_agm097633809
_cell_length_a     4.84746
_cell_length_b     9.02539
_cell_length_c     7.15857
_cell_angle_alpha  46.27496
_cell_angle_beta   81.51392
_cell_angle_gamma  78.67244
_cell_volume       221.89111
_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
  Be1 Be 0.35599 0.92487 0.12780 1.00000
  Ga1 Ga 0.88805 0.99913 0.73961 1.00000
  Ga2 Ga 0.10742 0.53018 0.95547 1.00000
  Ga3 Ga 0.88139 0.50727 0.48195 1.00000
  Ga4 Ga 0.20398 0.16749 0.36222 1.00000
  F1 F 0.24744 0.05555 0.20148 1.00000
  F2 F 0.09554 0.89865 0.04795 1.00000
  F3 F 0.32643 0.73610 0.75404 1.00000
  F4 F 0.56141 0.05925 0.87952 1.00000
  F5 F 0.50956 0.70903 0.35047 1.00000
  F6 F 0.57881 0.12476 0.44209 1.00000
  F7 F 0.93072 0.56915 0.70295 1.00000
  F8 F 0.81325 0.71857 0.95444 1.00000
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