Navigation

HEAS Data Platform · Materials Science Database

LiTc2S

Alexandria ALEX

Alex-ID: agm002845147 · Space group: I-42d (#122)

Basic Information

Formula
LiTc2S
Alex-ID
agm002845147
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.96
ų
Cell a
7.3780
Å
Cell b
7.3780
Å
Cell c
5.6778
Å
α angle
49.48
°
β angle
49.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTc2S
S
2.00 · 25.0%
Tc
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7592
eV/atom
Formation energy
-0.0300
eV/atom
Corrected total energy
-53.7867
eV
Raw total energy
-52.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Li(Tc3S4)2 Li2S Tc

Computed at

2016-12-17 11:13:20

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: agm002845147).

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 agm002845147
data_agm002845147
_cell_length_a     7.37799
_cell_length_b     7.37799
_cell_length_c     5.67781
_cell_angle_alpha  49.47941
_cell_angle_beta   49.47941
_cell_angle_gamma  90.00000
_cell_volume       121.96494
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.70984 0.12500 0.25000 1.00000
  Tc2 Tc 0.04016 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.29016 0.75000 1.00000
  Tc4 Tc 0.87500 0.95984 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
Get direct link