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CdIn2(BiPb2)2

Alexandria ALEX

Alex-ID: agm004569342 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CdIn2(BiPb2)2
Alex-ID
agm004569342
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
278.60
ų
Cell a
6.8024
Å
Cell b
7.4085
Å
Cell c
7.0658
Å
α angle
126.68
°
β angle
101.66
°
γ angle
87.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn2(BiPb2)2
Cd
1.00 · 11.1%
In
2.00 · 22.2%
Bi
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-28.5604
eV
Raw total energy
-28.5604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1053
eV
DOS at Fermi level
4.3208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_234_spg2

Decomposition

Cd4In3 CdIn6 Bi Pb

Computed at

2022-06-19 12:07:54.871198

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: agm004569342).

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 agm004569342
data_agm004569342
_cell_length_a     6.80244
_cell_length_b     7.40848
_cell_length_c     7.06575
_cell_angle_alpha  126.68175
_cell_angle_beta   101.65884
_cell_angle_gamma  87.02195
_cell_volume       278.60157
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83360 0.38641 0.02842 1.00000
  In2 In 0.16640 0.61359 0.97158 1.00000
  Bi1 Bi 0.21883 0.73611 0.52126 1.00000
  Bi2 Bi 0.78117 0.26389 0.47874 1.00000
  Pb1 Pb 0.60225 0.73631 0.92174 1.00000
  Pb2 Pb 0.69958 0.83528 0.49775 1.00000
  Pb3 Pb 0.39775 0.26369 0.07826 1.00000
  Pb4 Pb 0.30042 0.16472 0.50225 1.00000
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