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Cd(InPb)2

Alexandria ALEX

Alex-ID: agm014899641 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cd(InPb)2
Alex-ID
agm014899641
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.14
ų
Cell a
9.9238
Å
Cell b
9.9238
Å
Cell c
4.4765
Å
α angle
76.80
°
β angle
103.20
°
γ angle
160.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(InPb)2
Cd
1.00 · 20.0%
In
2.00 · 40.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-13.6293
eV
Raw total energy
-13.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
1.6008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_246_spg164

Decomposition

Cd4In3 CdIn6 Pb

Computed at

2025-04-16 19:41:24

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: agm014899641).

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 agm014899641
data_agm014899641
_cell_length_a     9.92376
_cell_length_b     9.92376
_cell_length_c     4.47650
_cell_angle_alpha  76.80244
_cell_angle_beta   103.19756
_cell_angle_gamma  160.64383
_cell_volume       142.14224
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.70274 0.29726 0.70212 1.00000
  In2 In 0.29726 0.70274 0.29788 1.00000
  Pb1 Pb 0.09669 0.90331 0.09672 1.00000
  Pb2 Pb 0.90331 0.09669 0.90328 1.00000
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