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Ce6Sn2C

Alexandria ALEX

Alex-ID: agm017383820 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce6Sn2C
Alex-ID
agm017383820
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
229.87
ų
Cell a
6.8759
Å
Cell b
6.8759
Å
Cell c
6.8759
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Sn2C
Ce
6.00 · 66.7%
Sn
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.4363
eV/atom
Corrected total energy
-56.7596
eV
Raw total energy
-56.7596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9896
Total magnetisation
5.3628
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Ce3Sn Ce3SnC

Computed at

2025-03-02 07:40:03

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: agm017383820).

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 agm017383820
data_agm017383820
_cell_length_a     6.87591
_cell_length_b     6.87591
_cell_length_c     6.87591
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       229.86651
_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 0.74767 0.74767 0.25233 1.00000
  Ce2 Ce 0.25233 0.74767 0.74767 1.00000
  Ce3 Ce 0.74767 0.25233 0.25233 1.00000
  Ce4 Ce 0.25233 0.74767 0.25233 1.00000
  Ce5 Ce 0.74767 0.25233 0.74767 1.00000
  Ce6 Ce 0.25233 0.25233 0.74767 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.75000 0.75000 0.75000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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