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Cd2Bi2Pb3

Alexandria ALEX

Alex-ID: agm009552113 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Bi2Pb3
Alex-ID
agm009552113
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.28
ų
Cell a
6.0333
Å
Cell b
6.0333
Å
Cell c
9.7682
Å
α angle
83.21
°
β angle
83.21
°
γ angle
36.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Bi2Pb3
Cd
2.00 · 28.6%
Bi
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-20.2948
eV
Raw total energy
-20.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
3.3525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_523_spg12

Decomposition

Cd Bi Pb

Computed at

2024-03-23 20:46:48.984236

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: agm009552113).

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 agm009552113
data_agm009552113
_cell_length_a     6.03335
_cell_length_b     6.03335
_cell_length_c     9.76821
_cell_angle_alpha  83.20507
_cell_angle_beta   83.20507
_cell_angle_gamma  36.38394
_cell_volume       209.28274
_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 0.13261 0.13261 0.42971 1.00000
  Cd2 Cd 0.86739 0.86739 0.57029 1.00000
  Bi1 Bi 0.58696 0.58696 0.69830 1.00000
  Bi2 Bi 0.41304 0.41304 0.30170 1.00000
  Pb1 Pb 0.29323 0.29323 0.84180 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.70677 0.70677 0.15820 1.00000
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