Navigation

HEAS Data Platform · Materials Science Database

LiTl3S2

Alexandria ALEX

Alex-ID: agm005692854 · Space group: C2/m (#12)

Basic Information

Formula
LiTl3S2
Alex-ID
agm005692854
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.94
ų
Cell a
4.0723
Å
Cell b
8.9511
Å
Cell c
10.1740
Å
α angle
74.37
°
β angle
78.46
°
γ angle
76.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl3S2
Li
2.00 · 16.7%
Tl
6.00 · 50.0%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.7864
eV/atom
Corrected total energy
-43.9713
eV
Raw total energy
-41.3175
eV

Electronic Structure

Indirect band gap
1.2240
eV
Direct band gap
1.6799
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1067_spg12

Decomposition

Tl2S Li2S

Computed at

2023-08-22 12:33:01.439602

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: agm005692854).

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 agm005692854
data_agm005692854
_cell_length_a     4.07229
_cell_length_b     8.95108
_cell_length_c     10.17396
_cell_angle_alpha  74.36848
_cell_angle_beta   78.45526
_cell_angle_gamma  76.85155
_cell_volume       343.94351
_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 0.42778 0.49343 0.65101 1.00000
  Li2 Li 0.57222 0.50657 0.34899 1.00000
  Tl1 Tl 0.05057 0.14727 0.75158 1.00000
  Tl2 Tl 0.94943 0.85273 0.24842 1.00000
  Tl3 Tl 0.65181 0.69707 0.99930 1.00000
  Tl4 Tl 0.34819 0.30293 0.00070 1.00000
  Tl5 Tl 0.77227 0.81992 0.63555 1.00000
  Tl6 Tl 0.22773 0.18008 0.36445 1.00000
  S1 S 0.85615 0.47987 0.80782 1.00000
  S2 S 0.14385 0.52013 0.19218 1.00000
  S3 S 0.59618 0.26508 0.54255 1.00000
  S4 S 0.40382 0.73492 0.45745 1.00000
Get direct link