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Li(GaBr2)4

Alexandria ALEX

Alex-ID: agm097487241 · Space group: P1 (#1)

Basic Information

Formula
Li(GaBr2)4
Alex-ID
agm097487241
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
506.72
ų
Cell a
4.2942
Å
Cell b
11.7864
Å
Cell c
11.6566
Å
α angle
113.75
°
β angle
110.15
°
γ angle
83.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(GaBr2)4
Li
1.00 · 7.7%
Ga
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.7348
eV/atom
Corrected total energy
-36.9660
eV
Raw total energy
-36.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1635_spg1

Decomposition

LiGaBr4 GaBr GaBr2

Computed at

2025-06-16 15:29:46

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: agm097487241).

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 agm097487241
data_agm097487241
_cell_length_a     4.29422
_cell_length_b     11.78641
_cell_length_c     11.65664
_cell_angle_alpha  113.74979
_cell_angle_beta   110.15008
_cell_angle_gamma  83.56089
_cell_volume       506.72360
_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 0.54806 0.19976 0.28927 1.00000
  Ga1 Ga 0.12644 0.68031 0.68407 1.00000
  Ga2 Ga 0.21675 0.93463 0.36818 1.00000
  Ga3 Ga 0.94563 0.44348 0.97414 1.00000
  Ga4 Ga 0.01657 0.46482 0.50692 1.00000
  Br1 Br 0.58933 0.34961 0.54187 1.00000
  Br2 Br 0.39024 0.28979 0.86184 1.00000
  Br3 Br 0.14725 0.72319 0.23285 1.00000
  Br4 Br 0.32842 0.68006 0.89782 1.00000
  Br5 Br 0.77355 0.38700 0.26638 1.00000
  Br6 Br 0.81673 0.00360 0.49754 1.00000
  Br7 Br 0.03585 0.05722 0.22363 1.00000
  Br8 Br 0.56518 0.78652 0.65549 1.00000
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