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BeBr5

Alexandria ALEX

Alex-ID: agm005430073 · Space group: Cm (#8)

Basic Information

Formula
BeBr5
Alex-ID
agm005430073
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
208.37
ų
Cell a
7.0342
Å
Cell b
7.0342
Å
Cell c
10.0947
Å
α angle
63.22
°
β angle
63.22
°
γ angle
28.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeBr5
Be
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-13.2146
eV
Raw total energy
-13.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_248_spg8

Decomposition

BeBr2 Br

Computed at

2023-03-18 07:41:03.057372

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: agm005430073).

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 agm005430073
data_agm005430073
_cell_length_a     7.03424
_cell_length_b     7.03424
_cell_length_c     10.09470
_cell_angle_alpha  63.22475
_cell_angle_beta   63.22475
_cell_angle_gamma  28.10174
_cell_volume       208.37164
_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 0.01064 0.01064 0.99842 1.00000
  Br1 Br 0.62642 0.62642 0.99718 1.00000
  Br2 Br 0.39479 0.39479 0.00005 1.00000
  Br3 Br 0.37822 0.37822 0.50239 1.00000
  Br4 Br 0.04493 0.04493 0.50102 1.00000
  Br5 Br 0.71167 0.71167 0.50094 1.00000
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