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Tl4In2Sn5

Alexandria ALEX

Alex-ID: agm005683944 · Space group: C2/m (#12)

Basic Information

Formula
Tl4In2Sn5
Alex-ID
agm005683944
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.47
ų
Cell a
6.5058
Å
Cell b
6.5058
Å
Cell c
9.4387
Å
α angle
74.37
°
β angle
74.37
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4In2Sn5
Tl
4.00 · 36.4%
In
2.00 · 18.2%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0570
eV/atom
Corrected total energy
-34.3915
eV
Raw total energy
-34.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
2.9611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_470_spg12

Decomposition

Tl6In Sn In

Computed at

2023-06-21 15:50:08.954137

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: agm005683944).

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 agm005683944
data_agm005683944
_cell_length_a     6.50582
_cell_length_b     6.50583
_cell_length_c     9.43875
_cell_angle_alpha  74.37360
_cell_angle_beta   74.37365
_cell_angle_gamma  60.53135
_cell_volume       330.46884
_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 0.32629 0.32629 0.51015 1.00000
  Tl2 Tl 0.67371 0.67371 0.48985 1.00000
  Tl3 Tl 0.67120 0.67120 0.86764 1.00000
  Tl4 Tl 0.32880 0.32880 0.13236 1.00000
  In1 In 0.15147 0.15147 0.87961 1.00000
  In2 In 0.84853 0.84853 0.12039 1.00000
  Sn1 Sn 0.67498 0.19359 0.79018 1.00000
  Sn2 Sn 0.32502 0.80641 0.20982 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.19359 0.67498 0.79018 1.00000
  Sn5 Sn 0.80641 0.32502 0.20982 1.00000
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