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Ga4Br5Cl2

Alexandria ALEX

Alex-ID: agm005683526 · Space group: P-1 (#2)

Basic Information

Formula
Ga4Br5Cl2
Alex-ID
agm005683526
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
417.30
ų
Cell a
8.0759
Å
Cell b
6.7909
Å
Cell c
12.5558
Å
α angle
80.86
°
β angle
72.90
°
γ angle
39.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Br5Cl2
Ga
4.00 · 36.4%
Br
5.00 · 45.5%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.8150
eV/atom
Corrected total energy
-31.9546
eV
Raw total energy
-31.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7865
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_734_spg2

Decomposition

GaBr GaBr2 GaCl2

Computed at

2023-06-21 17:01:09.431470

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: agm005683526).

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 agm005683526
data_agm005683526
_cell_length_a     8.07593
_cell_length_b     6.79087
_cell_length_c     12.55580
_cell_angle_alpha  80.86345
_cell_angle_beta   72.90242
_cell_angle_gamma  39.64054
_cell_volume       417.29702
_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
  Ga1 Ga 0.55944 0.72744 0.33193 1.00000
  Ga2 Ga 0.44056 0.27256 0.66807 1.00000
  Ga3 Ga 0.75594 0.77715 0.76064 1.00000
  Ga4 Ga 0.24406 0.22285 0.23936 1.00000
  Br1 Br 0.05574 0.72400 0.82512 1.00000
  Br2 Br 0.94426 0.27600 0.17488 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Br4 Br 0.58157 0.65893 0.89762 1.00000
  Br5 Br 0.41843 0.34107 0.10238 1.00000
  Cl1 Cl 0.13146 0.32175 0.62931 1.00000
  Cl2 Cl 0.86854 0.67825 0.37069 1.00000
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