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Cs3TlS3

Alexandria ALEX

Alex-ID: agm071007378 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs3TlS3
Alex-ID
agm071007378
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,234.53
ų
Cell a
13.0736
Å
Cell b
13.0736
Å
Cell c
13.0736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TlS3
Cs
12.00 · 42.9%
Tl
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.7503
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-81.3678
eV
Raw total energy
-73.4063
eV

Electronic Structure

Indirect band gap
0.3943
eV
Direct band gap
0.4076
eV
DOS at Fermi level
6.1579
Total magnetisation
0.6267
μB

Additional Information

Prototype ID

AB3C3_2850_spg212

Decomposition

Cs3TlS3

Computed at

2024-08-18 11:05:11.189911

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: agm071007378).

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 agm071007378
data_agm071007378
_cell_length_a     13.07361
_cell_length_b     13.07361
_cell_length_c     13.07361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2234.53260
_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 0.12500 0.58620 0.66380 1.00000
  Cs2 Cs 0.37500 0.41380 0.16380 1.00000
  Cs3 Cs 0.87500 0.08620 0.83620 1.00000
  Cs4 Cs 0.62500 0.91380 0.33620 1.00000
  Cs5 Cs 0.66380 0.12500 0.58620 1.00000
  Cs6 Cs 0.16380 0.37500 0.41380 1.00000
  Cs7 Cs 0.83620 0.87500 0.08620 1.00000
  Cs8 Cs 0.33620 0.62500 0.91380 1.00000
  Cs9 Cs 0.58620 0.66380 0.12500 1.00000
  Cs10 Cs 0.41380 0.16380 0.37500 1.00000
  Cs11 Cs 0.08620 0.83620 0.87500 1.00000
  Cs12 Cs 0.91380 0.33620 0.62500 1.00000
  Tl1 Tl 0.62500 0.62500 0.62500 1.00000
  Tl2 Tl 0.87500 0.37500 0.12500 1.00000
  Tl3 Tl 0.37500 0.12500 0.87500 1.00000
  Tl4 Tl 0.12500 0.87500 0.37500 1.00000
  S1 S 0.12500 0.74168 0.50832 1.00000
  S2 S 0.37500 0.25832 0.00832 1.00000
  S3 S 0.87500 0.24168 0.99168 1.00000
  S4 S 0.62500 0.75832 0.49168 1.00000
  S5 S 0.50832 0.12500 0.74168 1.00000
  S6 S 0.00832 0.37500 0.25832 1.00000
  S7 S 0.99168 0.87500 0.24168 1.00000
  S8 S 0.49168 0.62500 0.75832 1.00000
  S9 S 0.74168 0.50832 0.12500 1.00000
  S10 S 0.25832 0.00832 0.37500 1.00000
  S11 S 0.24168 0.99168 0.87500 1.00000
  S12 S 0.75832 0.49168 0.62500 1.00000
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