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Li3(TbS2)2

Alexandria ALEX

Alex-ID: agm005693507 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(TbS2)2
Alex-ID
agm005693507
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
195.21
ų
Cell a
3.8854
Å
Cell b
3.8854
Å
Cell c
14.9318
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TbS2)2
Li
3.00 · 33.3%
Tb
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-1.9172
eV/atom
Corrected total energy
-48.7709
eV
Raw total energy
-46.1171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
2.8338
Total magnetisation
0.5163
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

LiTbS2 LiTb3S4 Li2S

Computed at

2023-06-27 09:16:06.998066

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: agm005693507).

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 agm005693507
data_agm005693507
_cell_length_a     3.88537
_cell_length_b     3.88537
_cell_length_c     14.93177
_cell_angle_alpha  90.02658
_cell_angle_beta   89.97341
_cell_angle_gamma  120.00299
_cell_volume       195.20580
_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 0.66616 0.33384 0.38596 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.33384 0.66616 0.61404 1.00000
  Tb1 Tb 0.66704 0.33296 0.79471 1.00000
  Tb2 Tb 0.33296 0.66704 0.20529 1.00000
  S1 S 0.33357 0.66643 0.89823 1.00000
  S2 S 0.99950 0.00050 0.31916 1.00000
  S3 S 0.00050 0.99950 0.68084 1.00000
  S4 S 0.66643 0.33357 0.10177 1.00000
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