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Ce6SnPb4

Alexandria ALEX

Alex-ID: agm003661689 · Space group: I-42m (#121)

Basic Information

Formula
Ce6SnPb4
Alex-ID
agm003661689
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
392.60
ų
Cell a
8.0201
Å
Cell b
8.0201
Å
Cell c
8.0201
Å
α angle
102.35
°
β angle
113.14
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SnPb4
Ce
6.00 · 54.5%
Sn
1.00 · 9.1%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4109
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-55.0047
eV
Raw total energy
-55.0047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
30.2005
Total magnetisation
3.0633
μB

Additional Information

Prototype ID

AB4C6_78_spg8

Decomposition

Ce5SnPb3 Ce5Pb4 CePb2

Computed at

2022-04-08 17:09:04.802498

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: agm003661689).

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 agm003661689
data_agm003661689
_cell_length_a     8.02009
_cell_length_b     8.02009
_cell_length_c     8.02009
_cell_angle_alpha  102.35362
_cell_angle_beta   113.14302
_cell_angle_gamma  113.14302
_cell_volume       392.59784
_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 0.00000 0.78904 0.58125 1.00000
  Ce2 Ce 0.00000 0.58125 0.78904 1.00000
  Ce3 Ce 0.79221 0.21096 0.21096 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.20779 0.41875 0.41875 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 1.00000 0.18133 0.63595 1.00000
  Pb2 Pb 0.54538 0.36405 0.36405 1.00000
  Pb3 Pb 1.00000 0.63595 0.18133 1.00000
  Pb4 Pb 0.45462 0.81867 0.81867 1.00000
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