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Cd(GaBr2)6

Alexandria ALEX

Alex-ID: agm006110197 · Space group: P-1 (#2)

Basic Information

Formula
Cd(GaBr2)6
Alex-ID
agm006110197
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
724.93
ų
Cell a
11.8268
Å
Cell b
16.3445
Å
Cell c
8.7166
Å
α angle
121.55
°
β angle
82.98
°
γ angle
142.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(GaBr2)6
Cd
1.00 · 5.3%
Ga
6.00 · 31.6%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6903
eV/atom
Corrected total energy
-52.2900
eV
Raw total energy
-52.2900
eV

Electronic Structure

Indirect band gap
1.9571
eV
Direct band gap
1.9571
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_216_spg2

Decomposition

GaBr GaBr2 CdBr2

Computed at

2023-08-26 01:22:12.818824

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: agm006110197).

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 agm006110197
data_agm006110197
_cell_length_a     11.82681
_cell_length_b     16.34447
_cell_length_c     8.71659
_cell_angle_alpha  121.54568
_cell_angle_beta   82.98072
_cell_angle_gamma  142.38916
_cell_volume       724.92692
_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
  Cd1 Cd 1.00000 1.00000 0.00000 1.00000
  Ga1 Ga 0.32636 0.48035 0.39152 1.00000
  Ga2 Ga 0.66913 0.51085 0.94019 1.00000
  Ga3 Ga 0.64290 0.93907 0.65983 1.00000
  Ga4 Ga 0.67364 0.51965 0.60848 1.00000
  Ga5 Ga 0.33087 0.48915 0.05981 1.00000
  Ga6 Ga 0.35710 0.06093 0.34017 1.00000
  Br1 Br 0.54176 0.21981 0.70565 1.00000
  Br2 Br 0.37976 0.76049 0.72290 1.00000
  Br3 Br 0.45657 0.37101 0.21812 1.00000
  Br4 Br 0.45824 0.78018 0.29434 1.00000
  Br5 Br 0.62024 0.23952 0.27710 1.00000
  Br6 Br 0.54343 0.62899 0.78188 1.00000
  Br7 Br 0.88643 0.97849 0.67852 1.00000
  Br8 Br 0.04314 0.85148 0.73989 1.00000
  Br9 Br 0.88256 0.24857 0.90372 1.00000
  Br10 Br 0.11356 0.02151 0.32148 1.00000
  Br11 Br 0.95686 0.14852 0.26011 1.00000
  Br12 Br 0.11744 0.75143 0.09628 1.00000
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