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Cd(In3Pb4)2

Alexandria ALEX

Alex-ID: agm006015239 · Space group: R-3 (#148)

Basic Information

Formula
Cd(In3Pb4)2
Alex-ID
agm006015239
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
448.44
ų
Cell a
8.0946
Å
Cell b
8.0946
Å
Cell c
8.0946
Å
α angle
69.36
°
β angle
69.36
°
γ angle
69.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(In3Pb4)2
Cd
1.00 · 6.7%
In
6.00 · 40.0%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-46.1487
eV
Raw total energy
-46.1487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_80_spg148

Decomposition

CdIn6 Pb

Computed at

2023-08-31 02:29:29.866347

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: agm006015239).

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 agm006015239
data_agm006015239
_cell_length_a     8.09459
_cell_length_b     8.09459
_cell_length_c     8.09459
_cell_angle_alpha  69.36186
_cell_angle_beta   69.36186
_cell_angle_gamma  69.36186
_cell_volume       448.43623
_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 0.96361 0.37632 0.71026 1.00000
  In2 In 0.28974 0.03639 0.62368 1.00000
  In3 In 0.62368 0.28974 0.03639 1.00000
  In4 In 0.37632 0.71026 0.96361 1.00000
  In5 In 0.71026 0.96361 0.37632 1.00000
  In6 In 0.03639 0.62368 0.28974 1.00000
  Pb1 Pb 0.23306 0.36879 0.94118 1.00000
  Pb2 Pb 0.05882 0.76694 0.63121 1.00000
  Pb3 Pb 0.63121 0.05882 0.76694 1.00000
  Pb4 Pb 0.58698 0.58698 0.58698 1.00000
  Pb5 Pb 0.41302 0.41302 0.41302 1.00000
  Pb6 Pb 0.36879 0.94118 0.23306 1.00000
  Pb7 Pb 0.94118 0.23306 0.36879 1.00000
  Pb8 Pb 0.76694 0.63121 0.05882 1.00000
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