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Cd6Ga8Bi

Alexandria ALEX

Alex-ID: agm072536633 · Space group: R-3 (#148)

Basic Information

Formula
Cd6Ga8Bi
Alex-ID
agm072536633
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
331.20
ų
Cell a
7.2463
Å
Cell b
7.2463
Å
Cell c
7.2463
Å
α angle
71.31
°
β angle
71.31
°
γ angle
71.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Ga8Bi
Cd
6.00 · 40.0%
Ga
8.00 · 53.3%
Bi
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0661
eV/atom
Corrected total energy
-32.6656
eV
Raw total energy
-32.6656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_366_spg148

Decomposition

Cd Ga Bi

Computed at

2024-10-06 05:51:47.776505

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: agm072536633).

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 agm072536633
data_agm072536633
_cell_length_a     7.24628
_cell_length_b     7.24628
_cell_length_c     7.24628
_cell_angle_alpha  71.30741
_cell_angle_beta   71.30741
_cell_angle_gamma  71.30741
_cell_volume       331.20180
_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 0.83172 0.69437 0.42292 1.00000
  Cd2 Cd 0.69437 0.42292 0.83172 1.00000
  Cd3 Cd 0.42292 0.83172 0.69437 1.00000
  Cd4 Cd 0.16828 0.30563 0.57708 1.00000
  Cd5 Cd 0.30563 0.57708 0.16828 1.00000
  Cd6 Cd 0.57708 0.16828 0.30563 1.00000
  Ga1 Ga 0.80870 0.80870 0.80870 1.00000
  Ga2 Ga 0.19130 0.19130 0.19130 1.00000
  Ga3 Ga 0.18602 0.51316 0.84706 1.00000
  Ga4 Ga 0.51316 0.84706 0.18602 1.00000
  Ga5 Ga 0.84706 0.18602 0.51316 1.00000
  Ga6 Ga 0.81398 0.48684 0.15294 1.00000
  Ga7 Ga 0.48684 0.15294 0.81398 1.00000
  Ga8 Ga 0.15294 0.81398 0.48684 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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