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Cd3(BiPb)4

Alexandria ALEX

Alex-ID: agm005705032 · Space group: Immm (#71)

Basic Information

Formula
Cd3(BiPb)4
Alex-ID
agm005705032
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.34
ų
Cell a
3.4660
Å
Cell b
8.9374
Å
Cell c
11.9573
Å
α angle
111.94
°
β angle
98.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(BiPb)4
Cd
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
0.0710
eV/atom
Corrected total energy
-32.3469
eV
Raw total energy
-32.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
4.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Cd Bi Pb

Computed at

2023-06-29 20:02:33.257011

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: agm005705032).

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 agm005705032
data_agm005705032
_cell_length_a     3.46599
_cell_length_b     8.93736
_cell_length_c     11.95728
_cell_angle_alpha  111.94473
_cell_angle_beta   98.33345
_cell_angle_gamma  90.00001
_cell_volume       339.34082
_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 0.89644 0.89644 0.79289 1.00000
  Cd2 Cd 0.10356 0.10356 0.20711 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.73373 0.23373 0.46745 1.00000
  Bi2 Bi 0.26627 0.76627 0.53255 1.00000
  Bi3 Bi 0.50000 0.79294 1.00000 1.00000
  Bi4 Bi 0.50000 0.20706 0.00000 1.00000
  Pb1 Pb 0.64862 0.45493 0.29723 1.00000
  Pb2 Pb 0.35138 0.15770 0.70277 1.00000
  Pb3 Pb 0.35138 0.54507 0.70277 1.00000
  Pb4 Pb 0.64862 0.84230 0.29723 1.00000
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