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Tl2GaSn

Alexandria ALEX

Alex-ID: agm005696557 · Space group: P-1 (#2)

Basic Information

Formula
Tl2GaSn
Alex-ID
agm005696557
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
224.74
ų
Cell a
5.5702
Å
Cell b
9.2464
Å
Cell c
7.2496
Å
α angle
39.53
°
β angle
97.61
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2GaSn
Tl
4.00 · 50.0%
Ga
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
0.0856
eV/atom
Corrected total energy
-22.8444
eV
Raw total energy
-22.8444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1156
eV
DOS at Fermi level
3.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9182_spg2

Decomposition

Tl Ga Tl17Sn12

Computed at

2023-07-12 05:10:30.960218

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: agm005696557).

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 agm005696557
data_agm005696557
_cell_length_a     5.57019
_cell_length_b     9.24643
_cell_length_c     7.24956
_cell_angle_alpha  39.53173
_cell_angle_beta   97.60658
_cell_angle_gamma  106.92969
_cell_volume       224.73879
_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 0.07599 0.07945 0.66174 1.00000
  Tl2 Tl 0.92401 0.92055 0.33826 1.00000
  Tl3 Tl 0.50658 0.25093 0.87550 1.00000
  Tl4 Tl 0.49342 0.74907 0.12450 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.22788 0.50797 0.88823 1.00000
  Sn2 Sn 0.77212 0.49203 0.11177 1.00000
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