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BeBr2

Alexandria ALEX

Alex-ID: agm005430077 · Space group: Cm (#8)

Basic Information

Formula
BeBr2
Alex-ID
agm005430077
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
171.54
ų
Cell a
6.3523
Å
Cell b
6.3523
Å
Cell c
8.0528
Å
α angle
90.40
°
β angle
90.40
°
γ angle
31.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeBr2
Be
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-0.8584
eV/atom
Corrected total energy
-19.2944
eV
Raw total energy
-19.2944
eV

Electronic Structure

Indirect band gap
3.9924
eV
Direct band gap
4.1431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_173_spg8

Decomposition

BeBr2

Computed at

2023-03-18 07:57:14.385842

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: agm005430077).

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 agm005430077
data_agm005430077
_cell_length_a     6.35228
_cell_length_b     6.35228
_cell_length_c     8.05278
_cell_angle_alpha  90.40224
_cell_angle_beta   90.40224
_cell_angle_gamma  31.86460
_cell_volume       171.53641
_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 0.12787 0.12787 0.00308 1.00000
  Be2 Be 0.38977 0.38977 0.28439 1.00000
  Br1 Br 0.59207 0.59207 0.83017 1.00000
  Br2 Br 0.56746 0.56746 0.23613 1.00000
  Br3 Br 0.84939 0.84939 0.43902 1.00000
  Br4 Br 0.30676 0.30676 0.04054 1.00000
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