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Tl3(In2Sn)2

Alexandria ALEX

Alex-ID: agm005605043 · Space group: P-1 (#2)

Basic Information

Formula
Tl3(In2Sn)2
Alex-ID
agm005605043
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.73
ų
Cell a
5.2831
Å
Cell b
6.4533
Å
Cell c
10.1720
Å
α angle
118.96
°
β angle
89.44
°
γ angle
115.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(In2Sn)2
Tl
3.00 · 33.3%
In
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-25.8622
eV
Raw total energy
-25.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Tl6In Sn In

Computed at

2023-06-27 08:41:40.958169

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: agm005605043).

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 agm005605043
data_agm005605043
_cell_length_a     5.28312
_cell_length_b     6.45334
_cell_length_c     10.17196
_cell_angle_alpha  118.95767
_cell_angle_beta   89.44071
_cell_angle_gamma  115.28231
_cell_volume       265.73442
_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 0.66111 0.32666 0.67707 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33889 0.67334 0.32293 1.00000
  In1 In 0.69310 0.38981 0.02925 1.00000
  In2 In 0.30690 0.61019 0.97075 1.00000
  In3 In 0.90923 0.82213 0.57606 1.00000
  In4 In 0.09077 0.17787 0.42394 1.00000
  Sn1 Sn 0.61504 0.22094 0.27464 1.00000
  Sn2 Sn 0.38496 0.77906 0.72536 1.00000
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