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HEAS Data Platform · Materials Science Database

Tl3In5S12

Alexandria ALEX

Alex-ID: agm001820105 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl3In5S12
Alex-ID
agm001820105
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,039.45
ų
Cell a
13.8371
Å
Cell b
13.8371
Å
Cell c
13.8371
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In5S12
Tl
12.00 · 15.0%
In
20.00 · 25.0%
S
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2481
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-329.4328
eV
Raw total energy
-297.5867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.6971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

TlInS2 Tl3In7S12 TlS11

Computed at

2021-07-25 09:37:10.277615

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: agm001820105).

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 agm001820105
data_agm001820105
_cell_length_a     13.83709
_cell_length_b     13.83709
_cell_length_c     13.83709
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2039.44506
_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 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  In1 In 0.12500 0.37500 0.25000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.37500 0.25000 0.12500 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  In7 In 0.12500 0.75000 0.37500 1.00000
  In8 In 0.75000 0.12500 0.87500 1.00000
  In9 In 0.75000 0.62500 0.37500 1.00000
  In10 In 0.37500 0.12500 0.75000 1.00000
  In11 In 0.62500 0.87500 0.25000 1.00000
  In12 In 0.50000 0.50000 0.50000 1.00000
  In13 In 0.50000 0.00000 0.00000 1.00000
  In14 In 0.00000 0.00000 0.50000 1.00000
  In15 In 0.25000 0.37500 0.62500 1.00000
  In16 In 0.25000 0.87500 0.12500 1.00000
  In17 In 0.00000 0.50000 0.50000 1.00000
  In18 In 0.87500 0.25000 0.62500 1.00000
  In19 In 0.62500 0.75000 0.87500 1.00000
  In20 In 0.87500 0.62500 0.75000 1.00000
  S1 S 0.71094 0.13510 0.03834 1.00000
  S2 S 0.32740 0.53834 0.40324 1.00000
  S3 S 0.96166 0.36490 0.28906 1.00000
  S4 S 0.53834 0.21094 0.13510 1.00000
  S5 S 0.57584 0.71094 0.67260 1.00000
  S6 S 0.96166 0.59676 0.17260 1.00000
  S7 S 0.32740 0.78906 0.42416 1.00000
  S8 S 0.09676 0.92416 0.13510 1.00000
  S9 S 0.59676 0.96166 0.67260 1.00000
  S10 S 0.71094 0.57584 0.17260 1.00000
  S11 S 0.78906 0.46166 0.36490 1.00000
  S12 S 0.82740 0.90324 0.03834 1.00000
  S13 S 0.13510 0.71094 0.53834 1.00000
  S14 S 0.36490 0.40324 0.07584 1.00000
  S15 S 0.07584 0.90324 0.36490 1.00000
  S16 S 0.42416 0.13510 0.59676 1.00000
  S17 S 0.07584 0.17260 0.21094 1.00000
  S18 S 0.46166 0.67260 0.09676 1.00000
  S19 S 0.82740 0.92416 0.28906 1.00000
  S20 S 0.13510 0.42416 0.09676 1.00000
  S21 S 0.36490 0.96166 0.78906 1.00000
  S22 S 0.59676 0.63510 0.42416 1.00000
  S23 S 0.90324 0.82740 0.53834 1.00000
  S24 S 0.78906 0.32740 0.92416 1.00000
  S25 S 0.40324 0.36490 0.57584 1.00000
  S26 S 0.09676 0.17260 0.46166 1.00000
  S27 S 0.21094 0.67260 0.07584 1.00000
  S28 S 0.17260 0.07584 0.71094 1.00000
  S29 S 0.63510 0.03834 0.21094 1.00000
  S30 S 0.86490 0.57584 0.90324 1.00000
  S31 S 0.53834 0.32740 0.90324 1.00000
  S32 S 0.57584 0.86490 0.40324 1.00000
  S33 S 0.92416 0.82740 0.78906 1.00000
  S34 S 0.92416 0.09676 0.63510 1.00000
  S35 S 0.86490 0.28906 0.46166 1.00000
  S36 S 0.17260 0.09676 0.96166 1.00000
  S37 S 0.63510 0.59676 0.92416 1.00000
  S38 S 0.40324 0.03834 0.32740 1.00000
  S39 S 0.28906 0.42416 0.82740 1.00000
  S40 S 0.21094 0.53834 0.63510 1.00000
  S41 S 0.90324 0.07584 0.86490 1.00000
  S42 S 0.67260 0.21094 0.57584 1.00000
  S43 S 0.46166 0.78906 0.86490 1.00000
  S44 S 0.03834 0.40324 0.82740 1.00000
  S45 S 0.42416 0.28906 0.32740 1.00000
  S46 S 0.03834 0.63510 0.71094 1.00000
  S47 S 0.67260 0.46166 0.59676 1.00000
  S48 S 0.28906 0.86490 0.96166 1.00000
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