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Cs2TaTlS4

Alexandria ALEX

Alex-ID: agm004766705 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2TaTlS4
Alex-ID
agm004766705
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
652.92
ų
Cell a
7.3716
Å
Cell b
7.8730
Å
Cell c
13.2544
Å
α angle
82.52
°
β angle
73.85
°
γ angle
62.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaTlS4
Cs
4.00 · 25.0%
Ta
2.00 · 12.5%
Tl
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-1.3466
eV/atom
Corrected total energy
-86.4295
eV
Raw total energy
-81.1218
eV

Electronic Structure

Indirect band gap
2.6366
eV
Direct band gap
2.7475
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

TaTl3S4 Cs3TaS4

Computed at

2023-01-30 14:05:10.490938

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: agm004766705).

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 agm004766705
data_agm004766705
_cell_length_a     7.37162
_cell_length_b     7.87295
_cell_length_c     13.25438
_cell_angle_alpha  82.51958
_cell_angle_beta   73.85420
_cell_angle_gamma  62.08500
_cell_volume       652.92033
_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 0.18330 1.00000 0.63341 1.00000
  Cs2 Cs 0.81670 0.00000 0.36659 1.00000
  Cs3 Cs 0.56670 0.50000 0.86659 1.00000
  Cs4 Cs 0.93330 0.50000 0.13341 1.00000
  Ta1 Ta 0.25000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.36141 0.80901 0.10093 1.00000
  S2 S 0.27136 0.19099 0.89907 1.00000
  S3 S 0.82958 0.80901 0.89907 1.00000
  S4 S 0.53766 0.19099 0.10093 1.00000
  S5 S 0.38859 0.69099 0.39907 1.00000
  S6 S 0.47864 0.30901 0.60093 1.00000
  S7 S 0.92042 0.69099 0.60093 1.00000
  S8 S 0.21234 0.30901 0.39907 1.00000
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