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Ce5Sn3

Alexandria ALEX

Alex-ID: agm005534868 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce5Sn3
Alex-ID
agm005534868
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
226.05
ų
Cell a
6.5612
Å
Cell b
6.5612
Å
Cell c
5.6371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Sn3
Ce
5.00 · 62.5%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.5043
eV/atom
Corrected total energy
-45.7122
eV
Raw total energy
-45.7122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
22.8675
Total magnetisation
4.5351
μB

Additional Information

Prototype ID

A3B5_54_spg65

Decomposition

Ce3Sn Ce5Sn4

Computed at

2023-05-28 01:51:17.379931

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: agm005534868).

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 agm005534868
data_agm005534868
_cell_length_a     6.56123
_cell_length_b     6.56123
_cell_length_c     5.63714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.33059
_cell_volume       226.05325
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.31641 0.31641 0.50000 1.00000
  Ce5 Ce 0.68359 0.68359 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.20770 0.79230 0.50000 1.00000
  Sn3 Sn 0.79230 0.20770 0.50000 1.00000
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