Tl5(InS3)2

Alexandria ALEX

Alex-ID: agm005673495 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Tl5(InS3)2

Alex-ID

agm005673495

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

818.20

Å³

Cell a

7.7199

Cell b

7.7200

Cell c

15.9894

α angle

97.45

β angle

97.45

γ angle

60.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl5(InS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0731

eV/atom

Formation energy

-0.6763

eV/atom

Corrected total energy

-101.8533

Raw total energy

-93.8918

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.5813

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_136_spg15

Decomposition

Tl2S TlInS2 Tl2S5

Computed at

2023-06-21 04:39:31.991852

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: agm005673495).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673495
data_agm005673495
_cell_length_a     7.71995
_cell_length_b     7.71995
_cell_length_c     15.98944
_cell_angle_alpha  97.45450
_cell_angle_beta   97.45451
_cell_angle_gamma  60.27736
_cell_volume       818.19533
_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 0.70852 0.24109 0.94048 1.00000
  Tl2 Tl 0.75891 0.29148 0.55952 1.00000
  Tl3 Tl 0.29148 0.75891 0.05952 1.00000
  Tl4 Tl 0.24109 0.70852 0.44048 1.00000
  Tl5 Tl 0.90114 0.79162 0.69912 1.00000
  Tl6 Tl 0.20838 0.09886 0.80088 1.00000
  Tl7 Tl 0.09886 0.20838 0.30088 1.00000
  Tl8 Tl 0.79162 0.90114 0.19912 1.00000
  Tl9 Tl 0.42552 0.57448 0.75000 1.00000
  Tl10 Tl 0.57448 0.42552 0.25000 1.00000
  In1 In 0.39542 0.03771 0.59163 1.00000
  In2 In 0.96229 0.60458 0.90837 1.00000
  In3 In 0.60458 0.96229 0.40837 1.00000
  In4 In 0.03771 0.39542 0.09163 1.00000
  S1 S 0.15346 0.92838 0.61267 1.00000
  S2 S 0.07162 0.84654 0.88733 1.00000
  S3 S 0.84654 0.07162 0.38733 1.00000
  S4 S 0.92838 0.15346 0.11267 1.00000
  S5 S 0.52025 0.14613 0.72714 1.00000
  S6 S 0.85387 0.47975 0.77286 1.00000
  S7 S 0.47975 0.85387 0.27286 1.00000
  S8 S 0.14613 0.52025 0.22714 1.00000
  S9 S 0.68841 0.73467 0.52339 1.00000
  S10 S 0.26533 0.31159 0.97661 1.00000
  S11 S 0.31159 0.26533 0.47661 1.00000
  S12 S 0.73467 0.68841 0.02339 1.00000

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