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TlIn3Sn2

Alexandria ALEX

Alex-ID: agm035358045 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TlIn3Sn2
Alex-ID
agm035358045
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.32
ų
Cell a
6.8721
Å
Cell b
6.8721
Å
Cell c
5.2263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn3Sn2
Tl
1.00 · 16.7%
In
3.00 · 50.0%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-18.4576
eV
Raw total energy
-18.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
2.0509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Tl6In Sn In

Computed at

2025-04-13 16:12:18

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: agm035358045).

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 agm035358045
data_agm035358045
_cell_length_a     6.87212
_cell_length_b     6.87212
_cell_length_c     5.22631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.00236
_cell_volume       168.32221
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.33226 0.66774 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.66774 0.33226 0.00000 1.00000
  Sn1 Sn 0.82661 0.17339 0.50000 1.00000
  Sn2 Sn 0.17339 0.82661 0.50000 1.00000
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