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BeBr3

Alexandria ALEX

Alex-ID: agm005490552 · Space group: I4/mmm (#139)

Basic Information

Formula
BeBr3
Alex-ID
agm005490552
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.59
ų
Cell a
15.3123
Å
Cell b
15.3123
Å
Cell c
15.3123
Å
α angle
165.32
°
β angle
165.32
°
γ angle
20.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeBr3
Be
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
1.2193
eV/atom
Formation energy
0.4524
eV/atom
Corrected total energy
-13.8706
eV
Raw total energy
-13.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_992_spg139

Decomposition

BeBr2 Br

Computed at

2023-03-20 09:22:48.925894

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: agm005490552).

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 agm005490552
data_agm005490552
_cell_length_a     15.31235
_cell_length_b     15.31235
_cell_length_c     15.31235
_cell_angle_alpha  165.31840
_cell_angle_beta   165.31840
_cell_angle_gamma  20.82053
_cell_volume       230.59032
_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 0.63106 0.63106 0.00000 1.00000
  Be2 Be 0.36894 0.36894 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.75000 0.25000 0.50000 1.00000
  Br4 Br 0.25000 0.75000 0.50000 1.00000
  Br5 Br 0.87082 0.87082 0.00000 1.00000
  Br6 Br 0.12918 0.12918 0.00000 1.00000
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