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BePb2F6

Alexandria ALEX

Alex-ID: agm005771350 · Space group: Pc (#7)

Basic Information

Formula
BePb2F6
Alex-ID
agm005771350
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
294.47
ų
Cell a
7.1052
Å
Cell b
5.4940
Å
Cell c
7.5792
Å
α angle
95.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePb2F6
Be
2.00 · 11.1%
Pb
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-2.9343
eV/atom
Corrected total energy
-92.1491
eV
Raw total energy
-92.1491
eV

Electronic Structure

Indirect band gap
4.6021
eV
Direct band gap
4.8120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_807_spg14

Decomposition

BePbF4 PbF2

Computed at

2023-07-06 12:59:53.652127

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: agm005771350).

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 agm005771350
data_agm005771350
_cell_length_a     7.10522
_cell_length_b     5.49405
_cell_length_c     7.57918
_cell_angle_alpha  95.56345
_cell_angle_beta   89.99905
_cell_angle_gamma  89.99924
_cell_volume       294.47023
_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 0.40602 0.46858 0.99918 1.00000
  Be2 Be 0.09399 0.96855 0.49915 1.00000
  Pb1 Pb 0.63112 0.02276 0.26904 1.00000
  Pb2 Pb 0.08271 0.44131 0.26727 1.00000
  Pb3 Pb 0.86885 0.52280 0.76901 1.00000
  Pb4 Pb 0.41727 0.94133 0.76727 1.00000
  F1 F 0.01348 0.10901 0.66794 1.00000
  F2 F 0.27259 0.11063 0.44015 1.00000
  F3 F 0.34345 0.20928 0.05487 1.00000
  F4 F 0.81409 0.37178 0.43192 1.00000
  F5 F 0.86628 0.35776 0.04465 1.00000
  F6 F 0.52981 0.40887 0.82496 1.00000
  F7 F 0.97018 0.90886 0.32495 1.00000
  F8 F 0.63374 0.85774 0.54469 1.00000
  F9 F 0.68587 0.87179 0.93193 1.00000
  F10 F 0.15654 0.70926 0.55488 1.00000
  F11 F 0.22745 0.61071 0.94019 1.00000
  F12 F 0.48656 0.60898 0.16796 1.00000
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