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Li(CeSn)5

Alexandria ALEX

Alex-ID: agm003673047 · Space group: C2/m (#12)

Basic Information

Formula
Li(CeSn)5
Alex-ID
agm003673047
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.40
ų
Cell a
5.7404
Å
Cell b
9.1134
Å
Cell c
6.5849
Å
α angle
105.10
°
β angle
90.00
°
γ angle
108.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CeSn)5
Li
1.00 · 9.1%
Ce
5.00 · 45.5%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2586
eV/atom
Formation energy
-0.3370
eV/atom
Corrected total energy
-55.3039
eV
Raw total energy
-55.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
27.8840
Total magnetisation
5.8777
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Li4Ce3Sn4 Ce2Sn3 Ce5Sn4

Computed at

2022-04-09 20:03:56.722615

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: agm003673047).

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 agm003673047
data_agm003673047
_cell_length_a     5.74035
_cell_length_b     9.11338
_cell_length_c     6.58488
_cell_angle_alpha  105.09854
_cell_angle_beta   90.00000
_cell_angle_gamma  108.35724
_cell_volume       314.39729
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.68537 0.37074 0.20364 1.00000
  Ce2 Ce 0.63571 0.27142 0.68209 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.36429 0.72858 0.31791 1.00000
  Ce5 Ce 0.31463 0.62926 0.79636 1.00000
  Sn1 Sn 0.84537 0.69075 0.06318 1.00000
  Sn2 Sn 0.83377 0.66754 0.60046 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.16623 0.33246 0.39954 1.00000
  Sn5 Sn 0.15463 0.30925 0.93682 1.00000
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