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CdIn3Pb2

Alexandria ALEX

Alex-ID: agm033853315 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CdIn3Pb2
Alex-ID
agm033853315
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.92
ų
Cell a
5.7624
Å
Cell b
3.5772
Å
Cell c
8.2208
Å
α angle
90.00
°
β angle
85.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn3Pb2
Cd
1.00 · 16.7%
In
3.00 · 50.0%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0451
eV/atom
Corrected total energy
-16.3784
eV
Raw total energy
-16.3784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_0_spg115

Decomposition

Cd4In3 CdIn6 Pb

Computed at

2025-04-13 15:38:32

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: agm033853315).

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 agm033853315
data_agm033853315
_cell_length_a     5.76242
_cell_length_b     3.57722
_cell_length_c     8.22075
_cell_angle_alpha  90.00000
_cell_angle_beta   85.43216
_cell_angle_gamma  90.00000
_cell_volume       168.91965
_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 0.00000 0.50000 1.00000
  In1 In 0.68408 0.50000 0.19207 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.31592 0.50000 0.80793 1.00000
  Pb1 Pb 0.19747 0.00000 0.15689 1.00000
  Pb2 Pb 0.80253 0.00000 0.84311 1.00000
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