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Cd5Ga3Br

Alexandria ALEX

Alex-ID: agm074094820 · Space group: P2 (#3)

Basic Information

Formula
Cd5Ga3Br
Alex-ID
agm074094820
Elements
3
Sites
18
Space group
P2 (#3)
Crystal system
monoclinic
Volume
440.74
ų
Cell a
5.8208
Å
Cell b
7.2341
Å
Cell c
10.6510
Å
α angle
90.00
°
β angle
79.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Ga3Br
Cd
10.00 · 55.6%
Ga
6.00 · 33.3%
Br
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-30.7565
eV
Raw total energy
-30.7565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
5.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1831_spg3

Decomposition

Cd Ga CdBr2

Computed at

2024-12-17 22:50:04.108773

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: agm074094820).

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 agm074094820
data_agm074094820
_cell_length_a     5.82082
_cell_length_b     7.23407
_cell_length_c     10.65102
_cell_angle_alpha  90.00000
_cell_angle_beta   79.33219
_cell_angle_gamma  90.00000
_cell_volume       440.74418
_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 0.43129 0.88400 0.64845 1.00000
  Cd2 Cd 0.29853 0.17125 0.85645 1.00000
  Cd3 Cd 0.73733 0.81132 0.03136 1.00000
  Cd4 Cd 0.78423 0.20131 0.44448 1.00000
  Cd5 Cd 0.26267 0.81132 0.96864 1.00000
  Cd6 Cd 0.21577 0.20131 0.55552 1.00000
  Cd7 Cd 0.56871 0.88400 0.35155 1.00000
  Cd8 Cd 0.70147 0.17125 0.14355 1.00000
  Cd9 Cd 0.25936 0.43907 0.25734 1.00000
  Cd10 Cd 0.74064 0.43907 0.74266 1.00000
  Ga1 Ga 0.77039 0.53864 0.25731 1.00000
  Ga2 Ga 0.00000 0.45562 0.00000 1.00000
  Ga3 Ga 0.50000 0.54658 0.50000 1.00000
  Ga4 Ga 0.00000 0.55891 0.50000 1.00000
  Ga5 Ga 0.50000 0.46163 0.00000 1.00000
  Ga6 Ga 0.22961 0.53864 0.74269 1.00000
  Br1 Br 0.15845 0.94550 0.25615 1.00000
  Br2 Br 0.84155 0.94550 0.74385 1.00000
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