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Li3(TmS2)2

Alexandria ALEX

Alex-ID: agm005693454 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(TmS2)2
Alex-ID
agm005693454
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
190.06
ų
Cell a
3.8159
Å
Cell b
3.8159
Å
Cell c
15.0719
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TmS2)2
Li
3.00 · 33.3%
Tm
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-1.9257
eV/atom
Corrected total energy
-48.5259
eV
Raw total energy
-45.8721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

LiTmS2 Li2S LiTm3S4

Computed at

2023-06-27 09:16:55.139603

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: agm005693454).

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 agm005693454
data_agm005693454
_cell_length_a     3.81594
_cell_length_b     3.81594
_cell_length_c     15.07189
_cell_angle_alpha  90.04232
_cell_angle_beta   89.95766
_cell_angle_gamma  120.00122
_cell_volume       190.06261
_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 0.66594 0.33406 0.38856 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.33406 0.66594 0.61144 1.00000
  Tm1 Tm 0.66704 0.33296 0.79693 1.00000
  Tm2 Tm 0.33296 0.66704 0.20307 1.00000
  S1 S 0.33351 0.66649 0.89786 1.00000
  S2 S 0.99942 0.00058 0.31096 1.00000
  S3 S 0.00058 0.99942 0.68904 1.00000
  S4 S 0.66649 0.33351 0.10214 1.00000
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