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Tl6In12Au

Alexandria ALEX

Alex-ID: agm006113054 · Space group: R-3 (#148)

Basic Information

Formula
Tl6In12Au
Alex-ID
agm006113054
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
556.31
ų
Cell a
8.2988
Å
Cell b
8.2988
Å
Cell c
8.2988
Å
α angle
97.30
°
β angle
97.30
°
γ angle
97.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6In12Au
Tl
6.00 · 31.6%
In
12.00 · 63.2%
Au
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-49.5131
eV
Raw total energy
-49.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_36_spg148

Decomposition

Tl6In In2Au In

Computed at

2023-08-25 19:34:47.497720

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: agm006113054).

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 agm006113054
data_agm006113054
_cell_length_a     8.29879
_cell_length_b     8.29879
_cell_length_c     8.29879
_cell_angle_alpha  97.30216
_cell_angle_beta   97.30215
_cell_angle_gamma  97.30217
_cell_volume       556.31164
_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 0.09805 0.17712 0.42351 1.00000
  Tl2 Tl 0.82288 0.57649 0.90195 1.00000
  Tl3 Tl 0.57649 0.90195 0.82288 1.00000
  Tl4 Tl 0.90195 0.82288 0.57649 1.00000
  Tl5 Tl 0.17712 0.42351 0.09805 1.00000
  Tl6 Tl 0.42351 0.09805 0.17712 1.00000
  In1 In 0.51230 0.19285 0.57067 1.00000
  In2 In 0.19285 0.57067 0.51230 1.00000
  In3 In 0.57067 0.51230 0.19285 1.00000
  In4 In 0.48770 0.80715 0.42933 1.00000
  In5 In 0.80715 0.42933 0.48770 1.00000
  In6 In 0.42933 0.48770 0.80715 1.00000
  In7 In 0.24713 0.12229 0.80476 1.00000
  In8 In 0.19524 0.75287 0.87771 1.00000
  In9 In 0.87771 0.19524 0.75287 1.00000
  In10 In 0.75287 0.87771 0.19524 1.00000
  In11 In 0.80476 0.24713 0.12229 1.00000
  In12 In 0.12229 0.80476 0.24713 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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