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Cd5(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm005676072 · Space group: C2/m (#12)

Basic Information

Formula
Cd5(Bi2Pb)2
Alex-ID
agm005676072
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.55
ų
Cell a
7.6131
Å
Cell b
6.1564
Å
Cell c
8.0728
Å
α angle
112.41
°
β angle
107.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(Bi2Pb)2
Cd
5.00 · 45.5%
Bi
4.00 · 36.4%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-26.6568
eV
Raw total energy
-26.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
4.8893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_265_spg12

Decomposition

Cd Bi Pb

Computed at

2023-06-21 12:40:49.149952

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: agm005676072).

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 agm005676072
data_agm005676072
_cell_length_a     7.61305
_cell_length_b     6.15635
_cell_length_c     8.07277
_cell_angle_alpha  112.41131
_cell_angle_beta   107.59521
_cell_angle_gamma  90.00359
_cell_volume       330.55153
_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 0.88845 0.11845 0.77177 1.00000
  Cd2 Cd 0.11155 0.88155 0.22823 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.88845 0.65331 0.77177 1.00000
  Cd5 Cd 0.11155 0.34669 0.22823 1.00000
  Bi1 Bi 0.74011 0.52456 0.04913 1.00000
  Bi2 Bi 0.25989 0.47544 0.95087 1.00000
  Bi3 Bi 0.21838 0.80734 0.61467 1.00000
  Bi4 Bi 0.78162 0.19266 0.38533 1.00000
  Pb1 Pb 0.42956 0.29128 0.58255 1.00000
  Pb2 Pb 0.57044 0.70872 0.41745 1.00000
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