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Ce12Sn5C2

Alexandria ALEX

Alex-ID: agm003369751 · Space group: C2/m (#12)

Basic Information

Formula
Ce12Sn5C2
Alex-ID
agm003369751
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
580.87
ų
Cell a
7.0306
Å
Cell b
9.7521
Å
Cell c
9.3816
Å
α angle
103.51
°
β angle
90.00
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12Sn5C2
Ce
12.00 · 63.2%
Sn
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-113.4738
eV
Raw total energy
-113.4738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
49.8759
Total magnetisation
7.3616
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ce3Sn Ce3SnC Ce5Sn4

Computed at

2022-02-06 22:13:02.123798

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: agm003369751).

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 agm003369751
data_agm003369751
_cell_length_a     7.03058
_cell_length_b     9.75213
_cell_length_c     9.38155
_cell_angle_alpha  103.50693
_cell_angle_beta   90.00000
_cell_angle_gamma  111.12867
_cell_volume       580.87246
_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 0.00047 0.00094 0.17341 1.00000
  Ce2 Ce 0.05838 0.71233 0.92757 1.00000
  Ce3 Ce 0.65395 0.71233 0.92757 1.00000
  Ce4 Ce 0.04105 0.68211 0.41174 1.00000
  Ce5 Ce 0.64106 0.68211 0.41174 1.00000
  Ce6 Ce 0.50285 0.00571 0.81101 1.00000
  Ce7 Ce 0.49715 0.99429 0.18899 1.00000
  Ce8 Ce 0.95895 0.31789 0.58826 1.00000
  Ce9 Ce 0.35894 0.31789 0.58826 1.00000
  Ce10 Ce 0.94162 0.28767 0.07243 1.00000
  Ce11 Ce 0.34605 0.28767 0.07243 1.00000
  Ce12 Ce 0.99953 0.99906 0.82659 1.00000
  Sn1 Sn 0.32264 0.64529 0.65722 1.00000
  Sn2 Sn 0.31321 0.62642 0.15064 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.68679 0.37358 0.84936 1.00000
  Sn5 Sn 0.67736 0.35471 0.34278 1.00000
  C1 C 0.73536 0.00000 0.00000 1.00000
  C2 C 0.26464 1.00000 1.00000 1.00000
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