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Li5TbS4

Alexandria ALEX

Alex-ID: agm006124113 · Space group: Immm (#71)

Basic Information

Formula
Li5TbS4
Alex-ID
agm006124113
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.75
ų
Cell a
3.9196
Å
Cell b
7.1011
Å
Cell c
7.8706
Å
α angle
116.82
°
β angle
104.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5TbS4
Li
5.00 · 50.0%
Tb
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.7683
eV/atom
Corrected total energy
-48.3939
eV
Raw total energy
-45.7400
eV

Electronic Structure

Indirect band gap
2.3274
eV
Direct band gap
2.4192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

LiTbS2 Li2S

Computed at

2023-10-11 08:15:54

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: agm006124113).

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 agm006124113
data_agm006124113
_cell_length_a     3.91957
_cell_length_b     7.10112
_cell_length_c     7.87064
_cell_angle_alpha  116.81522
_cell_angle_beta   104.41833
_cell_angle_gamma  90.00000
_cell_volume       187.74597
_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 0.82173 0.03417 0.64345 1.00000
  Li2 Li 0.82173 0.60928 0.64345 1.00000
  Li3 Li 0.17827 0.39072 0.35655 1.00000
  Li4 Li 0.17827 0.96583 0.35655 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.73419 0.00000 1.00000
  S2 S 0.29103 0.79103 0.58206 1.00000
  S3 S 0.70897 0.20897 0.41794 1.00000
  S4 S 1.00000 0.26581 1.00000 1.00000
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