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BeF2

Alexandria ALEX

Alex-ID: agm081801351 · Space group: Cm (#8)

Basic Information

Formula
BeF2
Alex-ID
agm081801351
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
191.25
ų
Cell a
4.8945
Å
Cell b
6.7348
Å
Cell c
6.7327
Å
α angle
89.97
°
β angle
111.02
°
γ angle
111.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeF2
Be
4.00 · 33.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-3.5737
eV/atom
Corrected total energy
-69.1533
eV
Raw total energy
-69.1533
eV

Electronic Structure

Indirect band gap
7.9955
eV
Direct band gap
8.1083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3385_spg15

Decomposition

BeF2

Computed at

2025-02-28 11:30:20

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: agm081801351).

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 agm081801351
data_agm081801351
_cell_length_a     4.89448
_cell_length_b     6.73481
_cell_length_c     6.73273
_cell_angle_alpha  89.96781
_cell_angle_beta   111.02332
_cell_angle_gamma  111.03520
_cell_volume       191.25034
_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 0.65186 0.94994 0.10012 1.00000
  Be2 Be 0.34683 0.46675 0.98329 1.00000
  Be3 Be 0.65201 0.26680 0.78328 1.00000
  Be4 Be 0.34673 0.14994 0.30009 1.00000
  F1 F 0.99383 0.05682 0.27756 1.00000
  F2 F 0.63834 0.06097 0.89424 1.00000
  F3 F 0.57140 0.70761 0.04091 1.00000
  F4 F 0.40955 0.35269 0.81153 1.00000
  F5 F 0.41447 0.35850 0.19189 1.00000
  F6 F 0.99394 0.44412 0.89036 1.00000
  F7 F 0.40932 0.97827 0.18585 1.00000
  F8 F 0.57169 0.20761 0.54090 1.00000
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