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LiCeTmS3

Alexandria ALEX

Alex-ID: agm005035243 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCeTmS3
Alex-ID
agm005035243
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
254.49
ų
Cell a
3.8483
Å
Cell b
8.0419
Å
Cell c
8.4591
Å
α angle
103.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeTmS3
Li
2.00 · 16.7%
Ce
2.00 · 16.7%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-2.1390
eV/atom
Corrected total energy
-75.0708
eV
Raw total energy
-71.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.1561
Total magnetisation
2.7437
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

LiTmS2 CeS

Computed at

2022-07-06 01:27:04.730301

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: agm005035243).

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 agm005035243
data_agm005035243
_cell_length_a     3.84832
_cell_length_b     8.04191
_cell_length_c     8.45909
_cell_angle_alpha  103.56229
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.49060
_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 0.25000 0.08822 0.58387 1.00000
  Li2 Li 0.75000 0.91178 0.41613 1.00000
  Ce1 Ce 0.25000 0.18685 0.22249 1.00000
  Ce2 Ce 0.75000 0.81315 0.77751 1.00000
  Tm1 Tm 0.25000 0.66697 0.16186 1.00000
  Tm2 Tm 0.75000 0.33303 0.83814 1.00000
  S1 S 0.75000 0.89938 0.13580 1.00000
  S2 S 0.25000 0.10062 0.86420 1.00000
  S3 S 0.25000 0.78157 0.49697 1.00000
  S4 S 0.75000 0.21843 0.50303 1.00000
  S5 S 0.75000 0.43452 0.16905 1.00000
  S6 S 0.25000 0.56548 0.83095 1.00000
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