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Tl3AsS3

Alexandria ALEX

Alex-ID: agm071174792 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl3AsS3
Alex-ID
agm071174792
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
978.75
ų
Cell a
9.9287
Å
Cell b
9.9287
Å
Cell c
9.9287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3AsS3
Tl
12.00 · 42.9%
As
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.3559
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-103.5038
eV
Raw total energy
-95.5423
eV

Electronic Structure

Indirect band gap
0.1700
eV
Direct band gap
0.3288
eV
DOS at Fermi level
3.6659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2851_spg212

Decomposition

Tl3AsS3

Computed at

2024-08-18 05:58:48.657256

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: agm071174792).

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 agm071174792
data_agm071174792
_cell_length_a     9.92866
_cell_length_b     9.92866
_cell_length_c     9.92866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       978.75153
_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
  Tl1 Tl 0.62500 0.13571 0.11429 1.00000
  Tl2 Tl 0.87500 0.86429 0.61429 1.00000
  Tl3 Tl 0.37500 0.63571 0.38571 1.00000
  Tl4 Tl 0.12500 0.36429 0.88571 1.00000
  Tl5 Tl 0.11429 0.62500 0.13571 1.00000
  Tl6 Tl 0.61429 0.87500 0.86429 1.00000
  Tl7 Tl 0.38571 0.37500 0.63571 1.00000
  Tl8 Tl 0.88571 0.12500 0.36429 1.00000
  Tl9 Tl 0.13571 0.11429 0.62500 1.00000
  Tl10 Tl 0.86429 0.61429 0.87500 1.00000
  Tl11 Tl 0.63571 0.38571 0.37500 1.00000
  Tl12 Tl 0.36429 0.88571 0.12500 1.00000
  As1 As 0.62500 0.62500 0.62500 1.00000
  As2 As 0.87500 0.37500 0.12500 1.00000
  As3 As 0.37500 0.12500 0.87500 1.00000
  As4 As 0.12500 0.87500 0.37500 1.00000
  S1 S 0.62500 0.78075 0.46925 1.00000
  S2 S 0.87500 0.21925 0.96925 1.00000
  S3 S 0.37500 0.28075 0.03075 1.00000
  S4 S 0.12500 0.71925 0.53075 1.00000
  S5 S 0.46925 0.62500 0.78075 1.00000
  S6 S 0.96925 0.87500 0.21925 1.00000
  S7 S 0.03075 0.37500 0.28075 1.00000
  S8 S 0.53075 0.12500 0.71925 1.00000
  S9 S 0.78075 0.46925 0.62500 1.00000
  S10 S 0.21925 0.96925 0.87500 1.00000
  S11 S 0.28075 0.03075 0.37500 1.00000
  S12 S 0.71925 0.53075 0.12500 1.00000
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