Navigation

HEAS Data Platform · Materials Science Database

Ce4Sn3Pb

Alexandria ALEX

Alex-ID: agm050653239 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce4Sn3Pb
Alex-ID
agm050653239
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.17
ų
Cell a
3.5200
Å
Cell b
3.5200
Å
Cell c
18.1734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sn3Pb
Ce
4.00 · 50.0%
Sn
3.00 · 37.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.5419
eV/atom
Corrected total energy
-43.7876
eV
Raw total energy
-43.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.9150
Total magnetisation
4.1103
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Ce2Sn3 Ce5Sn4 CePb2

Computed at

2025-04-02 21:54:42

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: agm050653239).

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 agm050653239
data_agm050653239
_cell_length_a     3.51999
_cell_length_b     3.51999
_cell_length_c     18.17340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.17452
_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
  Ce1 Ce 0.50000 0.50000 0.86966 1.00000
  Ce2 Ce 0.50000 0.50000 0.13034 1.00000
  Ce3 Ce 0.50000 0.50000 0.37631 1.00000
  Ce4 Ce 0.50000 0.50000 0.62369 1.00000
  Sn1 Sn 0.00000 0.00000 0.25268 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.74732 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link