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Li2Br

Alexandria ALEX

Alex-ID: agm005478610 · Space group: C2/m (#12)

Basic Information

Formula
Li2Br
Alex-ID
agm005478610
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.86
ų
Cell a
6.3756
Å
Cell b
6.3756
Å
Cell c
6.5129
Å
α angle
63.62
°
β angle
63.62
°
γ angle
34.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Br
Li
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.8831
eV/atom
Corrected total energy
-16.2998
eV
Raw total energy
-16.2998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1116
eV
DOS at Fermi level
1.2885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_117_spg12

Decomposition

LiBr Li

Computed at

2023-03-21 09:25:18.480961

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: agm005478610).

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 agm005478610
data_agm005478610
_cell_length_a     6.37556
_cell_length_b     6.37556
_cell_length_c     6.51295
_cell_angle_alpha  63.61680
_cell_angle_beta   63.61680
_cell_angle_gamma  34.54134
_cell_volume       132.86248
_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
  Li1 Li 0.09869 0.09869 0.61167 1.00000
  Li2 Li 0.63588 0.63588 0.23733 1.00000
  Li3 Li 0.90131 0.90131 0.38833 1.00000
  Li4 Li 0.36412 0.36412 0.76267 1.00000
  Br1 Br 0.30871 0.30871 0.20084 1.00000
  Br2 Br 0.69129 0.69129 0.79916 1.00000
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