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Cd3SnPb3

Alexandria ALEX

Alex-ID: agm005403908 · Space group: Pm-3n (#223)

Basic Information

Formula
Cd3SnPb3
Alex-ID
agm005403908
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
549.26
ų
Cell a
8.1895
Å
Cell b
8.1895
Å
Cell c
8.1895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3SnPb3
Pb
6.00 · 42.9%
Sn
2.00 · 14.3%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5981
eV/atom
Formation energy
0.5981
eV/atom
Corrected total energy
-27.4238
eV
Raw total energy
-27.4238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5594
Total magnetisation
1.0198
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Cd Sn Pb

Computed at

2022-10-03 03:47:41

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: agm005403908).

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 agm005403908
data_agm005403908
_cell_length_a     8.18951
_cell_length_b     8.18951
_cell_length_c     8.18951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       549.25517
_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
  Pb1 Pb 0.00000 0.25000 0.50000 1.00000
  Pb2 Pb 0.00000 0.75000 0.50000 1.00000
  Pb3 Pb 0.50000 0.00000 0.75000 1.00000
  Pb4 Pb 0.75000 0.50000 0.00000 1.00000
  Pb5 Pb 0.50000 0.00000 0.25000 1.00000
  Pb6 Pb 0.25000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.25000 1.00000
  Cd3 Cd 0.50000 0.75000 0.00000 1.00000
  Cd4 Cd 0.75000 0.00000 0.50000 1.00000
  Cd5 Cd 0.00000 0.50000 0.75000 1.00000
  Cd6 Cd 0.50000 0.25000 0.00000 1.00000
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