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Tl2Ga6Sn

Alexandria ALEX

Alex-ID: agm005665244 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl2Ga6Sn
Alex-ID
agm005665244
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
207.29
ų
Cell a
6.0905
Å
Cell b
6.0905
Å
Cell c
6.4529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ga6Sn
Tl
2.00 · 22.2%
Ga
6.00 · 66.7%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0103
eV/atom
Corrected total energy
-26.8187
eV
Raw total energy
-26.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.1240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Tl Ga Tl17Sn12

Computed at

2023-07-12 18:48:10.428307

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: agm005665244).

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 agm005665244
data_agm005665244
_cell_length_a     6.09050
_cell_length_b     6.09050
_cell_length_c     6.45291
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99814
_cell_angle_gamma  59.99815
_cell_volume       207.29264
_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 0.66665 0.66667 0.12982 1.00000
  Tl2 Tl 0.33335 0.33333 0.87018 1.00000
  Ga1 Ga 0.82032 0.82029 0.65132 1.00000
  Ga2 Ga 0.35935 0.82033 0.65126 1.00000
  Ga3 Ga 0.82033 0.35937 0.65131 1.00000
  Ga4 Ga 0.17968 0.17971 0.34868 1.00000
  Ga5 Ga 0.64065 0.17967 0.34874 1.00000
  Ga6 Ga 0.17967 0.64063 0.34869 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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