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Tl2In5Sn3

Alexandria ALEX

Alex-ID: agm005605451 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tl2In5Sn3
Alex-ID
agm005605451
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
598.04
ų
Cell a
4.9797
Å
Cell b
8.4170
Å
Cell c
14.4837
Å
α angle
90.00
°
β angle
99.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In5Sn3
Tl
4.00 · 20.0%
In
10.00 · 50.0%
Sn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-60.4682
eV
Raw total energy
-60.4682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_173_spg36

Decomposition

Tl6In Sn In

Computed at

2023-06-24 15:20:23.218526

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: agm005605451).

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 agm005605451
data_agm005605451
_cell_length_a     4.97975
_cell_length_b     8.41698
_cell_length_c     14.48370
_cell_angle_alpha  90.00000
_cell_angle_beta   99.89881
_cell_angle_gamma  90.00000
_cell_volume       598.03826
_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 0.48007 0.75294 0.96015 1.00000
  Tl2 Tl 0.17641 0.71614 0.35281 1.00000
  Tl3 Tl 0.82359 0.21614 0.64719 1.00000
  Tl4 Tl 0.51993 0.25294 0.03985 1.00000
  In1 In 0.39621 0.37775 0.79241 1.00000
  In2 In 0.29703 0.51218 0.59405 1.00000
  In3 In 0.70297 0.01218 0.40595 1.00000
  In4 In 0.11760 0.26315 0.23519 1.00000
  In5 In 0.28834 0.93695 0.57668 1.00000
  In6 In 0.94990 0.10016 0.89980 1.00000
  In7 In 0.71166 0.43695 0.42332 1.00000
  In8 In 0.88240 0.76315 0.76481 1.00000
  In9 In 0.05010 0.60016 0.10020 1.00000
  In10 In 0.60379 0.87775 0.20759 1.00000
  Sn1 Sn 0.77513 0.72707 0.55027 1.00000
  Sn2 Sn 0.60812 0.50447 0.21623 1.00000
  Sn3 Sn 0.05058 0.97401 0.10117 1.00000
  Sn4 Sn 0.22487 0.22707 0.44973 1.00000
  Sn5 Sn 0.94942 0.47401 0.89883 1.00000
  Sn6 Sn 0.39188 0.00447 0.78377 1.00000
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