Navigation

HEAS Data Platform · Materials Science Database

Tl6Ga2Sn

Alexandria ALEX

Alex-ID: agm005770069 · Space group: C2/c (#15)

Basic Information

Formula
Tl6Ga2Sn
Alex-ID
agm005770069
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
512.28
ų
Cell a
5.8290
Å
Cell b
9.5739
Å
Cell c
9.5739
Å
α angle
99.94
°
β angle
98.47
°
γ angle
98.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Ga2Sn
Tl
12.00 · 66.7%
Ga
4.00 · 22.2%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0589
eV/atom
Corrected total energy
-47.4572
eV
Raw total energy
-47.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
9.2498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Tl Ga Tl17Sn12

Computed at

2023-07-07 05:28:19.402119

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: agm005770069).

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 agm005770069
data_agm005770069
_cell_length_a     5.82900
_cell_length_b     9.57389
_cell_length_c     9.57389
_cell_angle_alpha  99.93760
_cell_angle_beta   98.47088
_cell_angle_gamma  98.47089
_cell_volume       512.27981
_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 0.53552 0.36581 0.76561 1.00000
  Tl2 Tl 0.96448 0.23439 0.63419 1.00000
  Tl3 Tl 0.46448 0.63419 0.23439 1.00000
  Tl4 Tl 0.03552 0.76561 0.36581 1.00000
  Tl5 Tl 0.65039 0.89204 0.57153 1.00000
  Tl6 Tl 0.84961 0.42847 0.10796 1.00000
  Tl7 Tl 0.34961 0.10796 0.42847 1.00000
  Tl8 Tl 0.15039 0.57153 0.89204 1.00000
  Tl9 Tl 0.30060 0.24775 0.06502 1.00000
  Tl10 Tl 0.19940 0.93498 0.75225 1.00000
  Tl11 Tl 0.69940 0.75225 0.93498 1.00000
  Tl12 Tl 0.80060 0.06502 0.24775 1.00000
  Ga1 Ga 0.14104 0.39772 0.38603 1.00000
  Ga2 Ga 0.35896 0.61397 0.60228 1.00000
  Ga3 Ga 0.85896 0.60228 0.61397 1.00000
  Ga4 Ga 0.64104 0.38603 0.39772 1.00000
  Sn1 Sn 0.25000 0.90811 0.09189 1.00000
  Sn2 Sn 0.75000 0.09189 0.90811 1.00000
Get direct link