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Ce5SiSn3

Alexandria ALEX

Alex-ID: agm005966474 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce5SiSn3
Alex-ID
agm005966474
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
499.53
ų
Cell a
6.3901
Å
Cell b
9.5009
Å
Cell c
9.5009
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5SiSn3
Ce
10.00 · 55.6%
Si
2.00 · 11.1%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6357
eV/atom
Corrected total energy
-105.6449
eV
Raw total energy
-105.6449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
41.9720
Total magnetisation
8.9482
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ce5SiSn3

Computed at

2023-08-01 09:25:53.036586

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: agm005966474).

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 agm005966474
data_agm005966474
_cell_length_a     6.39011
_cell_length_b     9.50086
_cell_length_c     9.50086
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.53316
_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 0.33333 0.66667 1.00000
  Ce2 Ce 0.50000 0.66667 0.33333 1.00000
  Ce3 Ce 0.00000 0.66667 0.33333 1.00000
  Ce4 Ce 0.50000 0.33333 0.66667 1.00000
  Ce5 Ce 0.75000 0.74270 0.00000 1.00000
  Ce6 Ce 0.75000 0.25730 0.25730 1.00000
  Ce7 Ce 0.75000 0.00000 0.74270 1.00000
  Ce8 Ce 0.25000 0.25730 1.00000 1.00000
  Ce9 Ce 0.25000 0.74270 0.74270 1.00000
  Ce10 Ce 0.25000 1.00000 0.25730 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.38458 1.00000 1.00000
  Sn2 Sn 0.75000 0.61542 0.61542 1.00000
  Sn3 Sn 0.75000 1.00000 0.38458 1.00000
  Sn4 Sn 0.25000 0.61542 0.00000 1.00000
  Sn5 Sn 0.25000 0.38458 0.38458 1.00000
  Sn6 Sn 0.25000 0.00000 0.61542 1.00000
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