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Tl3Ga3Sn8

Alexandria ALEX

Alex-ID: agm005686730 · Space group: Immm (#71)

Basic Information

Formula
Tl3Ga3Sn8
Alex-ID
agm005686730
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
382.32
ų
Cell a
5.0284
Å
Cell b
9.0773
Å
Cell c
9.0773
Å
α angle
79.04
°
β angle
74.73
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ga3Sn8
Tl
3.00 · 21.4%
Ga
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-47.8209
eV
Raw total energy
-47.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Sn Ga Tl17Sn12

Computed at

2023-06-30 23:23:05.375906

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: agm005686730).

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 agm005686730
data_agm005686730
_cell_length_a     5.02839
_cell_length_b     9.07729
_cell_length_c     9.07729
_cell_angle_alpha  79.03717
_cell_angle_beta   74.72999
_cell_angle_gamma  74.72998
_cell_volume       382.32327
_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
  Tl2 Tl 0.77286 0.22401 0.22401 1.00000
  Tl3 Tl 0.22714 0.77599 0.77599 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.87095 0.12905 1.00000
  Ga3 Ga 1.00000 0.12905 0.87095 1.00000
  Sn1 Sn 0.63832 0.05838 0.65744 1.00000
  Sn2 Sn 0.36168 0.94162 0.34256 1.00000
  Sn3 Sn 0.63832 0.65744 0.05838 1.00000
  Sn4 Sn 0.36168 0.34256 0.94162 1.00000
  Sn5 Sn 0.87627 0.76943 0.48155 1.00000
  Sn6 Sn 0.12373 0.23057 0.51845 1.00000
  Sn7 Sn 0.87627 0.48155 0.76943 1.00000
  Sn8 Sn 0.12373 0.51845 0.23057 1.00000
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