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Li2(CeS2)3

Alexandria ALEX

Alex-ID: agm005602705 · Space group: C2/m (#12)

Basic Information

Formula
Li2(CeS2)3
Alex-ID
agm005602705
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.07
ų
Cell a
7.1190
Å
Cell b
7.1210
Å
Cell c
6.4769
Å
α angle
79.57
°
β angle
68.76
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CeS2)3
Li
2.00 · 18.2%
Ce
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-2.1073
eV/atom
Corrected total energy
-69.5745
eV
Raw total energy
-65.5938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.5734
Total magnetisation
2.0174
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Ce3S5 Li2S

Computed at

2023-06-12 15:16:49.350635

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: agm005602705).

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 agm005602705
data_agm005602705
_cell_length_a     7.11897
_cell_length_b     7.12099
_cell_length_c     6.47688
_cell_angle_alpha  79.56829
_cell_angle_beta   68.76280
_cell_angle_gamma  60.00938
_cell_volume       265.06503
_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 0.16994 0.66013 0.50000 1.00000
  Li2 Li 0.83006 0.33987 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33624 0.32752 0.00000 1.00000
  Ce3 Ce 0.66376 0.67248 1.00000 1.00000
  S1 S 0.41404 0.65658 0.75542 1.00000
  S2 S 0.75810 0.00000 0.75157 1.00000
  S3 S 0.07062 0.34342 0.75542 1.00000
  S4 S 0.24190 1.00000 0.24843 1.00000
  S5 S 0.58596 0.34342 0.24458 1.00000
  S6 S 0.92938 0.65658 0.24458 1.00000
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