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Ce6SmSn8

Alexandria ALEX

Alex-ID: agm072997553 · Space group: R-3 (#148)

Basic Information

Formula
Ce6SmSn8
Alex-ID
agm072997553
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
458.66
ų
Cell a
8.2039
Å
Cell b
8.2039
Å
Cell c
8.2039
Å
α angle
68.26
°
β angle
68.26
°
γ angle
68.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SmSn8
Ce
6.00 · 40.0%
Sm
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.4616
eV/atom
Corrected total energy
-79.2742
eV
Raw total energy
-79.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
43.4716
Total magnetisation
6.5680
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

SmSn Ce2Sn3 Ce5Sn4

Computed at

2024-10-07 08:16:50.777726

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: agm072997553).

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 agm072997553
data_agm072997553
_cell_length_a     8.20388
_cell_length_b     8.20388
_cell_length_c     8.20388
_cell_angle_alpha  68.25895
_cell_angle_beta   68.25895
_cell_angle_gamma  68.25895
_cell_volume       458.66157
_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 0.84264 0.59539 0.34026 1.00000
  Ce2 Ce 0.59539 0.34026 0.84264 1.00000
  Ce3 Ce 0.34026 0.84264 0.59539 1.00000
  Ce4 Ce 0.15736 0.40461 0.65974 1.00000
  Ce5 Ce 0.40461 0.65974 0.15736 1.00000
  Ce6 Ce 0.65974 0.15736 0.40461 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.71096 0.71096 0.71096 1.00000
  Sn2 Sn 0.28904 0.28904 0.28904 1.00000
  Sn3 Sn 0.16536 0.57602 0.95977 1.00000
  Sn4 Sn 0.57602 0.95977 0.16536 1.00000
  Sn5 Sn 0.95977 0.16536 0.57602 1.00000
  Sn6 Sn 0.83464 0.42398 0.04023 1.00000
  Sn7 Sn 0.42398 0.04023 0.83464 1.00000
  Sn8 Sn 0.04023 0.83464 0.42398 1.00000
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