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Y3Tl3InS8

Alexandria ALEX

Alex-ID: agm004686201 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y3Tl3InS8
Alex-ID
agm004686201
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.25
ų
Cell a
7.9937
Å
Cell b
7.9942
Å
Cell c
8.6715
Å
α angle
117.44
°
β angle
90.03
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tl3InS8
Y
3.00 · 20.0%
Tl
3.00 · 20.0%
In
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-1.5728
eV/atom
Corrected total energy
-85.8696
eV
Raw total energy
-80.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

TlS11 Tl3In7S12 Y2S3 YTlS2

Computed at

2023-02-20 17:53:37.240342

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: agm004686201).

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 agm004686201
data_agm004686201
_cell_length_a     7.99367
_cell_length_b     7.99416
_cell_length_c     8.67146
_cell_angle_alpha  117.44137
_cell_angle_beta   90.03024
_cell_angle_gamma  119.99407
_cell_volume       406.24573
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  S1 S 0.26542 0.53105 0.29657 1.00000
  S2 S 0.73458 0.46895 0.70343 1.00000
  S3 S 0.77092 0.54195 0.30054 1.00000
  S4 S 0.22908 0.45805 0.69946 1.00000
  S5 S 0.77078 0.02933 0.30029 1.00000
  S6 S 0.22922 0.97067 0.69971 1.00000
  S7 S 0.25853 0.02943 0.30039 1.00000
  S8 S 0.74147 0.97057 0.69961 1.00000
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