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Ce4SnC2

Alexandria ALEX

Alex-ID: agm003458552 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ce4SnC2
Alex-ID
agm003458552
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
336.14
ų
Cell a
7.5897
Å
Cell b
7.5895
Å
Cell c
7.5858
Å
α angle
110.18
°
β angle
110.18
°
γ angle
108.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SnC2
Ce
8.00 · 57.1%
Sn
2.00 · 14.3%
C
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-0.1898
eV/atom
Corrected total energy
-95.0298
eV
Raw total energy
-95.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.4380
Total magnetisation
4.0091
μB

Additional Information

Prototype ID

AB2C4_926_spg15

Decomposition

Ce3SnC Ce Ce2C3

Computed at

2022-02-28 19:12:18.742429

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: agm003458552).

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 agm003458552
data_agm003458552
_cell_length_a     7.58973
_cell_length_b     7.58951
_cell_length_c     7.58580
_cell_angle_alpha  110.17834
_cell_angle_beta   110.17530
_cell_angle_gamma  108.08908
_cell_volume       336.14039
_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 0.90573 0.24863 0.34270 1.00000
  Ce2 Ce 0.34427 0.50136 0.15728 1.00000
  Ce3 Ce 0.90595 0.56304 0.65734 1.00000
  Ce4 Ce 0.75131 0.09415 0.65723 1.00000
  Ce5 Ce 0.43694 0.09410 0.34276 1.00000
  Ce6 Ce 0.34407 0.18699 0.84270 1.00000
  Ce7 Ce 0.49869 0.65585 0.84277 1.00000
  Ce8 Ce 0.81305 0.65590 0.15723 1.00000
  Sn1 Sn 0.24994 0.74996 0.49998 1.00000
  Sn2 Sn 0.00005 0.00005 0.00002 1.00000
  C1 C 0.62501 0.37500 0.75001 1.00000
  C2 C 0.62498 0.87498 0.24999 1.00000
  C3 C 0.62500 0.37498 0.24998 1.00000
  C4 C 0.12501 0.37502 0.75001 1.00000
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