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BeF4

Alexandria ALEX

Alex-ID: agm005286426 · Space group: Pnma (#62)

Basic Information

Formula
BeF4
Alex-ID
agm005286426
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
265.91
ų
Cell a
4.5484
Å
Cell b
7.6080
Å
Cell c
7.6845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeF4
Be
4.00 · 20.0%
F
16.00 · 80.0%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-1.9637
eV/atom
Corrected total energy
-76.9070
eV
Raw total energy
-76.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.8253
Total magnetisation
8.0048
μB

Additional Information

Prototype ID

AB4_1577_spg62

Decomposition

BeF4

Computed at

2023-05-08 01:33:07.626946

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: agm005286426).

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 agm005286426
data_agm005286426
_cell_length_a     4.54836
_cell_length_b     7.60796
_cell_length_c     7.68445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.91048
_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 0.75000 0.28625 0.46755 1.00000
  Be2 Be 0.25000 0.71375 0.53245 1.00000
  Be3 Be 0.25000 0.21375 0.96755 1.00000
  Be4 Be 0.75000 0.78625 0.03245 1.00000
  F1 F 0.50376 0.18624 0.36172 1.00000
  F2 F 0.49624 0.81376 0.63828 1.00000
  F3 F 0.49624 0.31376 0.86172 1.00000
  F4 F 0.00376 0.81376 0.63828 1.00000
  F5 F 0.50376 0.68624 0.13828 1.00000
  F6 F 0.99624 0.18624 0.36172 1.00000
  F7 F 0.99624 0.68624 0.13828 1.00000
  F8 F 0.00376 0.31376 0.86172 1.00000
  F9 F 0.75000 0.67771 0.85992 1.00000
  F10 F 0.25000 0.32229 0.14008 1.00000
  F11 F 0.25000 0.82229 0.35992 1.00000
  F12 F 0.75000 0.17771 0.64008 1.00000
  F13 F 0.75000 0.48625 0.47335 1.00000
  F14 F 0.25000 0.51375 0.52665 1.00000
  F15 F 0.25000 0.01375 0.97335 1.00000
  F16 F 0.75000 0.98625 0.02665 1.00000
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