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LiCeS3

Alexandria ALEX

Alex-ID: agm003726041 · Space group: P2_1/c (#14)

Basic Information

Formula
LiCeS3
Alex-ID
agm003726041
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
437.31
ų
Cell a
8.3190
Å
Cell b
6.9548
Å
Cell c
7.5613
Å
α angle
91.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeS3
Li
4.00 · 20.0%
Ce
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-1.8016
eV/atom
Corrected total energy
-116.9522
eV
Raw total energy
-108.9906
eV

Electronic Structure

Indirect band gap
0.6574
eV
Direct band gap
0.6792
eV
DOS at Fermi level
-1.9008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6386_spg14

Decomposition

Li2CeS3 CeS3

Computed at

2022-04-16 04:27:31.336320

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: agm003726041).

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 agm003726041
data_agm003726041
_cell_length_a     8.31896
_cell_length_b     6.95480
_cell_length_c     7.56128
_cell_angle_alpha  91.57457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.30565
_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 0.30162 0.81573 0.44004 1.00000
  Li2 Li 0.69838 0.18427 0.55996 1.00000
  Li3 Li 0.80162 0.18427 0.05996 1.00000
  Li4 Li 0.19838 0.81573 0.94004 1.00000
  Ce1 Ce 0.64289 0.69012 0.14587 1.00000
  Ce2 Ce 0.35711 0.30988 0.85413 1.00000
  Ce3 Ce 0.14289 0.30988 0.35413 1.00000
  Ce4 Ce 0.85711 0.69012 0.64587 1.00000
  S1 S 0.00892 0.93714 0.37347 1.00000
  S2 S 0.99108 0.06286 0.62653 1.00000
  S3 S 0.50892 0.06286 0.12653 1.00000
  S4 S 0.49108 0.93714 0.87347 1.00000
  S5 S 0.59944 0.81317 0.48349 1.00000
  S6 S 0.40056 0.18683 0.51651 1.00000
  S7 S 0.09944 0.18683 0.01651 1.00000
  S8 S 0.90056 0.81317 0.98349 1.00000
  S9 S 0.17448 0.57030 0.65142 1.00000
  S10 S 0.82552 0.42970 0.34858 1.00000
  S11 S 0.67448 0.42970 0.84858 1.00000
  S12 S 0.32552 0.57030 0.15142 1.00000
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