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Cd8Ga6Pb

Alexandria ALEX

Alex-ID: agm006044962 · Space group: R-3 (#148)

Basic Information

Formula
Cd8Ga6Pb
Alex-ID
agm006044962
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
341.30
ų
Cell a
7.2342
Å
Cell b
7.2342
Å
Cell c
7.2342
Å
α angle
73.94
°
β angle
73.94
°
γ angle
73.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8Ga6Pb
Cd
8.00 · 53.3%
Ga
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-28.1933
eV
Raw total energy
-28.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Cd Ga Pb

Computed at

2023-08-31 03:47:45.770240

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: agm006044962).

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 agm006044962
data_agm006044962
_cell_length_a     7.23416
_cell_length_b     7.23416
_cell_length_c     7.23416
_cell_angle_alpha  73.93970
_cell_angle_beta   73.93970
_cell_angle_gamma  73.93970
_cell_volume       341.30410
_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 0.18994 0.55870 0.86330 1.00000
  Cd2 Cd 0.13670 0.81006 0.44130 1.00000
  Cd3 Cd 0.44130 0.13670 0.81006 1.00000
  Cd4 Cd 0.79148 0.79148 0.79148 1.00000
  Cd5 Cd 0.20852 0.20852 0.20852 1.00000
  Cd6 Cd 0.55870 0.86330 0.18994 1.00000
  Cd7 Cd 0.86330 0.18994 0.55870 1.00000
  Cd8 Cd 0.81006 0.44130 0.13670 1.00000
  Ga1 Ga 0.17347 0.36497 0.55927 1.00000
  Ga2 Ga 0.44073 0.82653 0.63503 1.00000
  Ga3 Ga 0.63503 0.44073 0.82653 1.00000
  Ga4 Ga 0.36497 0.55927 0.17347 1.00000
  Ga5 Ga 0.55927 0.17347 0.36497 1.00000
  Ga6 Ga 0.82653 0.63503 0.44073 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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