Navigation

HEAS Data Platform · Materials Science Database

Tl6GaSn2

Alexandria ALEX

Alex-ID: agm005770060 · Space group: C2/c (#15)

Basic Information

Formula
Tl6GaSn2
Alex-ID
agm005770060
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
536.42
ų
Cell a
6.4257
Å
Cell b
9.2203
Å
Cell c
9.2203
Å
α angle
98.24
°
β angle
94.69
°
γ angle
94.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6GaSn2
Tl
12.00 · 66.7%
Ga
2.00 · 11.1%
Sn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
0.0552
eV/atom
Corrected total energy
-49.4722
eV
Raw total energy
-49.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.4729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

Tl Ga Tl17Sn12

Computed at

2023-07-07 06:44:54.098624

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: agm005770060).

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 agm005770060
data_agm005770060
_cell_length_a     6.42575
_cell_length_b     9.22031
_cell_length_c     9.22031
_cell_angle_alpha  98.23605
_cell_angle_beta   94.68663
_cell_angle_gamma  94.68662
_cell_volume       536.41582
_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 0.50550 0.31874 0.73790 1.00000
  Tl2 Tl 0.99450 0.26210 0.68126 1.00000
  Tl3 Tl 0.49450 0.68126 0.26210 1.00000
  Tl4 Tl 0.00550 0.73790 0.31874 1.00000
  Tl5 Tl 0.70967 0.92820 0.57940 1.00000
  Tl6 Tl 0.79033 0.42060 0.07180 1.00000
  Tl7 Tl 0.29033 0.07180 0.42060 1.00000
  Tl8 Tl 0.20967 0.57940 0.92820 1.00000
  Tl9 Tl 0.27430 0.24088 0.06311 1.00000
  Tl10 Tl 0.22570 0.93689 0.75912 1.00000
  Tl11 Tl 0.72570 0.75912 0.93689 1.00000
  Tl12 Tl 0.77430 0.06311 0.24088 1.00000
  Ga1 Ga 0.25000 0.90776 0.09224 1.00000
  Ga2 Ga 0.75000 0.09224 0.90776 1.00000
  Sn1 Sn 0.09349 0.39472 0.37138 1.00000
  Sn2 Sn 0.40651 0.62862 0.60528 1.00000
  Sn3 Sn 0.90651 0.60528 0.62862 1.00000
  Sn4 Sn 0.59349 0.37138 0.39472 1.00000
Get direct link