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Pb2BrF4

Alexandria ALEX

Alex-ID: agm096207469 · Space group: Pm (#6)

Basic Information

Formula
Pb2BrF4
Alex-ID
agm096207469
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
155.66
ų
Cell a
3.9844
Å
Cell b
5.4951
Å
Cell c
7.2281
Å
α angle
79.61
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2BrF4
Pb
2.00 · 28.6%
Br
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-2.1154
eV/atom
Corrected total energy
-29.5795
eV
Raw total energy
-29.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_388_spg6

Decomposition

Br PbF2

Computed at

2025-04-10 18:04:38

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: agm096207469).

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 agm096207469
data_agm096207469
_cell_length_a     3.98440
_cell_length_b     5.49512
_cell_length_c     7.22806
_cell_angle_alpha  79.60918
_cell_angle_beta   90.00207
_cell_angle_gamma  90.00625
_cell_volume       155.66147
_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
  Pb1 Pb 0.99999 0.82545 0.95328 1.00000
  Pb2 Pb 0.50001 0.96436 0.46135 1.00000
  Br1 Br 0.00001 0.30865 0.07150 1.00000
  F1 F 0.49998 0.73530 0.77960 1.00000
  F2 F 0.99998 0.74561 0.42571 1.00000
  F3 F 0.00002 0.08377 0.67805 1.00000
  F4 F 0.50001 0.83686 0.13049 1.00000
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