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CsLi2TaS4

Alexandria ALEX

Alex-ID: agm004873014 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
CsLi2TaS4
Alex-ID
agm004873014
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
215.02
ų
Cell a
6.8839
Å
Cell b
6.8839
Å
Cell c
6.6536
Å
α angle
121.14
°
β angle
121.14
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2TaS4
Cs
1.00 · 12.5%
Li
2.00 · 25.0%
Ta
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.5151
eV/atom
Corrected total energy
-45.1671
eV
Raw total energy
-42.5133
eV

Electronic Structure

Indirect band gap
2.4478
eV
Direct band gap
2.4747
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Cs2LiTaS4 Li3TaS4

Computed at

2023-01-26 04:56:06.655252

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: agm004873014).

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 agm004873014
data_agm004873014
_cell_length_a     6.88392
_cell_length_b     6.88392
_cell_length_c     6.65362
_cell_angle_alpha  121.14156
_cell_angle_beta   121.14156
_cell_angle_gamma  90.00765
_cell_volume       215.01597
_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
  Cs1 Cs 0.00007 0.00007 0.00015 1.00000
  Li1 Li 0.75005 0.25022 0.50025 1.00000
  Li2 Li 0.25022 0.75005 0.50025 1.00000
  Ta1 Ta 0.49999 0.49999 0.99999 1.00000
  S1 S 0.53533 0.53533 0.69496 1.00000
  S2 S 0.46466 0.84028 0.30500 1.00000
  S3 S 0.84028 0.46466 0.30500 1.00000
  S4 S 0.15969 0.15969 0.69498 1.00000
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