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BePbBr4

Alexandria ALEX

Alex-ID: agm005754881 · Space group: I-4m2 (#119)

Basic Information

Formula
BePbBr4
Alex-ID
agm005754881
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
200.25
ų
Cell a
6.3890
Å
Cell b
6.3889
Å
Cell c
6.3887
Å
α angle
111.14
°
β angle
111.14
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePbBr4
Be
1.00 · 16.7%
Pb
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
-0.7342
eV/atom
Corrected total energy
-18.5313
eV
Raw total energy
-18.5313
eV

Electronic Structure

Indirect band gap
1.7849
eV
Direct band gap
2.1296
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1534_spg119

Decomposition

PbBr2 BeBr2

Computed at

2023-08-04 23:53:24.949159

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: agm005754881).

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 agm005754881
data_agm005754881
_cell_length_a     6.38896
_cell_length_b     6.38890
_cell_length_c     6.38868
_cell_angle_alpha  111.13999
_cell_angle_beta   111.14025
_cell_angle_gamma  106.18479
_cell_volume       200.24817
_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 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.74999 0.24999 0.50000 1.00000
  Br1 Br 0.27345 0.27617 0.54806 1.00000
  Br2 Br 0.72809 0.72537 0.45194 1.00000
  Br3 Br 0.27462 0.72654 0.00272 1.00000
  Br4 Br 0.72385 0.27192 0.99728 1.00000
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