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Cd(BiPb2)3

Alexandria ALEX

Alex-ID: agm003574686 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cd(BiPb2)3
Alex-ID
agm003574686
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
622.15
ų
Cell a
5.8203
Å
Cell b
12.1446
Å
Cell c
12.8809
Å
α angle
136.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(BiPb2)3
Cd
2.00 · 10.0%
Bi
6.00 · 30.0%
Pb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0345
eV/atom
Corrected total energy
-68.9434
eV
Raw total energy
-68.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
9.3881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_396_spg11

Decomposition

Cd Bi Pb

Computed at

2022-03-28 14:15:13.062695

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: agm003574686).

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 agm003574686
data_agm003574686
_cell_length_a     5.82034
_cell_length_b     12.14459
_cell_length_c     12.88090
_cell_angle_alpha  136.89727
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.14905
_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 0.75000 0.04021 0.60497 1.00000
  Cd2 Cd 0.25000 0.95979 0.39503 1.00000
  Bi1 Bi 0.75000 0.44978 0.82074 1.00000
  Bi2 Bi 0.25000 0.55022 0.17926 1.00000
  Bi3 Bi 0.75000 0.65552 0.42034 1.00000
  Bi4 Bi 0.25000 0.34448 0.57966 1.00000
  Bi5 Bi 0.75000 0.24839 0.20504 1.00000
  Bi6 Bi 0.25000 0.75161 0.79496 1.00000
  Pb1 Pb 0.75000 0.52313 0.60192 1.00000
  Pb2 Pb 0.25000 0.47687 0.39808 1.00000
  Pb3 Pb 0.75000 0.84883 0.01261 1.00000
  Pb4 Pb 0.25000 0.15117 0.98739 1.00000
  Pb5 Pb 0.75000 0.32024 0.99162 1.00000
  Pb6 Pb 0.25000 0.67976 0.00838 1.00000
  Pb7 Pb 0.75000 0.72782 0.21103 1.00000
  Pb8 Pb 0.25000 0.27218 0.78897 1.00000
  Pb9 Pb 0.75000 0.12403 0.41737 1.00000
  Pb10 Pb 0.25000 0.87597 0.58263 1.00000
  Pb11 Pb 0.75000 0.92486 0.79485 1.00000
  Pb12 Pb 0.25000 0.07514 0.20515 1.00000
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