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CdInBiPb3

Alexandria ALEX

Alex-ID: agm005041663 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CdInBiPb3
Alex-ID
agm005041663
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
360.68
ų
Cell a
3.4898
Å
Cell b
9.0440
Å
Cell c
13.4475
Å
α angle
121.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInBiPb3
Cd
2.00 · 16.7%
In
2.00 · 16.7%
Bi
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-36.8283
eV
Raw total energy
-36.8283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
6.5759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_479_spg11

Decomposition

Cd4In3 CdIn6 Bi Pb

Computed at

2022-07-25 15:38:19.476716

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: agm005041663).

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 agm005041663
data_agm005041663
_cell_length_a     3.48985
_cell_length_b     9.04395
_cell_length_c     13.44750
_cell_angle_alpha  121.81064
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.67874
_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 0.25000 0.64358 0.10718 1.00000
  Cd2 Cd 0.75000 0.35642 0.89282 1.00000
  In1 In 0.25000 0.08818 0.66085 1.00000
  In2 In 0.75000 0.91182 0.33915 1.00000
  Bi1 Bi 0.25000 0.24690 0.33984 1.00000
  Bi2 Bi 0.75000 0.75310 0.66016 1.00000
  Pb1 Pb 0.75000 0.94533 0.08885 1.00000
  Pb2 Pb 0.25000 0.05467 0.91115 1.00000
  Pb3 Pb 0.25000 0.66685 0.41644 1.00000
  Pb4 Pb 0.75000 0.33315 0.58356 1.00000
  Pb5 Pb 0.75000 0.38498 0.15815 1.00000
  Pb6 Pb 0.25000 0.61502 0.84185 1.00000
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