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Be2Br

Alexandria ALEX

Alex-ID: agm005471305 · Space group: C2/m (#12)

Basic Information

Formula
Be2Br
Alex-ID
agm005471305
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.17
ų
Cell a
3.7016
Å
Cell b
3.7016
Å
Cell c
8.8925
Å
α angle
86.49
°
β angle
86.49
°
γ angle
58.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Br
Be
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4328
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-18.7213
eV
Raw total energy
-18.7213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0980
eV
DOS at Fermi level
0.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_370_spg164

Decomposition

BeBr2 Be

Computed at

2023-03-18 06:55:15.668905

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: agm005471305).

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 agm005471305
data_agm005471305
_cell_length_a     3.70157
_cell_length_b     3.70157
_cell_length_c     8.89246
_cell_angle_alpha  86.48550
_cell_angle_beta   86.48550
_cell_angle_gamma  58.08419
_cell_volume       103.16746
_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 0.33265 0.33265 0.52489 1.00000
  Be2 Be 0.98757 0.98757 0.60691 1.00000
  Be3 Be 0.01243 0.01243 0.39309 1.00000
  Be4 Be 0.66735 0.66735 0.47511 1.00000
  Br1 Br 0.62840 0.62840 0.21622 1.00000
  Br2 Br 0.37160 0.37160 0.78378 1.00000
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