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Ga4I5Br2

Alexandria ALEX

Alex-ID: agm005656218 · Space group: C2/m (#12)

Basic Information

Formula
Ga4I5Br2
Alex-ID
agm005656218
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
493.32
ų
Cell a
7.5696
Å
Cell b
11.9109
Å
Cell c
8.2474
Å
α angle
48.32
°
β angle
62.68
°
γ angle
71.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4I5Br2
Ga
4.00 · 36.4%
I
5.00 · 45.5%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-27.3760
eV
Raw total energy
-27.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_793_spg12

Decomposition

GaI2 GaBr2 Ga2I3

Computed at

2023-06-21 16:22:05.899595

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: agm005656218).

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 agm005656218
data_agm005656218
_cell_length_a     7.56956
_cell_length_b     11.91093
_cell_length_c     8.24742
_cell_angle_alpha  48.31657
_cell_angle_beta   62.68338
_cell_angle_gamma  71.47434
_cell_volume       493.31997
_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 0.20978 0.04857 0.53185 1.00000
  Ga2 Ga 0.79022 0.95143 0.46815 1.00000
  Ga3 Ga 0.49839 0.17870 0.82452 1.00000
  Ga4 Ga 0.50161 0.82130 0.17548 1.00000
  I1 I 0.92865 0.81390 0.83164 1.00000
  I2 I 0.07135 0.18610 0.16836 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.42581 0.81390 0.83164 1.00000
  I5 I 0.57419 0.18610 0.16836 1.00000
  Br1 Br 0.07369 0.20345 0.64917 1.00000
  Br2 Br 0.92631 0.79655 0.35083 1.00000
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