Navigation

HEAS Data Platform · Materials Science Database

Cd4In3Pb4

Alexandria ALEX

Alex-ID: agm005703430 · Space group: P-1 (#2)

Basic Information

Formula
Cd4In3Pb4
Alex-ID
agm005703430
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.32
ų
Cell a
3.2480
Å
Cell b
5.4181
Å
Cell c
17.6872
Å
α angle
97.72
°
β angle
94.38
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4In3Pb4
Cd
4.00 · 36.4%
In
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0607
eV/atom
Corrected total energy
-26.1688
eV
Raw total energy
-26.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_110_spg12

Decomposition

Cd4In3 Pb

Computed at

2023-06-29 21:37:42.084250

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: agm005703430).

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 agm005703430
data_agm005703430
_cell_length_a     3.24799
_cell_length_b     5.41809
_cell_length_c     17.68716
_cell_angle_alpha  97.71870
_cell_angle_beta   94.38053
_cell_angle_gamma  91.53518
_cell_volume       307.31993
_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 0.07667 0.54658 0.08911 1.00000
  Cd2 Cd 0.92301 0.45328 0.91076 1.00000
  Cd3 Cd 0.77929 0.81694 0.63883 1.00000
  Cd4 Cd 0.22076 0.18320 0.36128 1.00000
  In1 In 0.14470 0.63770 0.26954 1.00000
  In2 In 0.85530 0.36235 0.73047 1.00000
  In3 In 0.00006 0.99992 0.99993 1.00000
  Pb1 Pb 0.59070 0.09587 0.17835 1.00000
  Pb2 Pb 0.25799 0.27426 0.55223 1.00000
  Pb3 Pb 0.74186 0.72594 0.44794 1.00000
  Pb4 Pb 0.40950 0.90410 0.82156 1.00000
Get direct link