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Be3Br2

Alexandria ALEX

Alex-ID: agm005506744 · Space group: Fdd2 (#43)

Basic Information

Formula
Be3Br2
Alex-ID
agm005506744
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
188.14
ų
Cell a
8.8315
Å
Cell b
8.2968
Å
Cell c
5.0860
Å
α angle
78.58
°
β angle
67.05
°
γ angle
34.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Br2
Be
6.00 · 60.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.8352
eV/atom
Formation energy
0.2217
eV/atom
Corrected total energy
-26.8315
eV
Raw total energy
-26.8315
eV

Electronic Structure

Indirect band gap
1.3702
eV
Direct band gap
1.6768
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_568_spg43

Decomposition

BeBr2 Be

Computed at

2023-03-19 16:50:43.917753

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: agm005506744).

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 agm005506744
data_agm005506744
_cell_length_a     8.83146
_cell_length_b     8.29681
_cell_length_c     5.08601
_cell_angle_alpha  78.58019
_cell_angle_beta   67.05255
_cell_angle_gamma  34.36726
_cell_volume       188.14378
_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 0.44585 0.31474 0.31523 1.00000
  Be2 Be 0.92418 0.31523 0.31474 1.00000
  Be3 Be 0.93526 0.80415 0.32582 1.00000
  Be4 Be 0.93477 0.32582 0.80415 1.00000
  Be5 Be 0.89559 0.10441 0.10441 1.00000
  Be6 Be 0.14559 0.35441 0.35441 1.00000
  Br1 Br 0.57788 0.50500 0.76062 1.00000
  Br2 Br 0.15650 0.76062 0.50500 1.00000
  Br3 Br 0.74500 0.67212 0.09350 1.00000
  Br4 Br 0.48938 0.09350 0.67212 1.00000
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