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Li(CeSi)3

Alexandria ALEX

Alex-ID: agm044792338 · Space group: C2/m (#12)

Basic Information

Formula
Li(CeSi)3
Alex-ID
agm044792338
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.90
ų
Cell a
5.8417
Å
Cell b
5.8417
Å
Cell c
13.9425
Å
α angle
71.44
°
β angle
108.56
°
γ angle
136.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CeSi)3
Li
2.00 · 14.3%
Ce
6.00 · 42.9%
Si
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.5551
eV/atom
Corrected total energy
-79.7407
eV
Raw total energy
-79.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
32.8174
Total magnetisation
5.8432
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

Li4Ce3Si4 Ce5Si3 CeSi

Computed at

2025-03-29 13:51:07

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: agm044792338).

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 agm044792338
data_agm044792338
_cell_length_a     5.84169
_cell_length_b     5.84169
_cell_length_c     13.94254
_cell_angle_alpha  71.43916
_cell_angle_beta   108.56084
_cell_angle_gamma  136.27925
_cell_volume       308.89576
_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 0.75396 0.24604 0.09330 1.00000
  Li2 Li 0.24604 0.75396 0.90670 1.00000
  Ce1 Ce 0.53585 0.46415 0.87839 1.00000
  Ce2 Ce 0.46415 0.53585 0.12161 1.00000
  Ce3 Ce 0.25232 0.74768 0.27985 1.00000
  Ce4 Ce 0.74768 0.25232 0.72015 1.00000
  Ce5 Ce 0.39244 0.60756 0.57698 1.00000
  Ce6 Ce 0.60756 0.39244 0.42302 1.00000
  Si1 Si 0.88274 0.11726 0.95061 1.00000
  Si2 Si 0.11726 0.88274 0.04939 1.00000
  Si3 Si 0.10397 0.89603 0.57388 1.00000
  Si4 Si 0.89603 0.10397 0.42612 1.00000
  Si5 Si 0.95777 0.04223 0.27281 1.00000
  Si6 Si 0.04223 0.95777 0.72719 1.00000
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