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Tl6Pb12Au

Alexandria ALEX

Alex-ID: agm006111625 · Space group: R-3m (#166)

Basic Information

Formula
Tl6Pb12Au
Alex-ID
agm006111625
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
605.62
ų
Cell a
8.6199
Å
Cell b
8.6199
Å
Cell c
8.6199
Å
α angle
100.23
°
β angle
100.23
°
γ angle
100.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Pb12Au
Tl
6.00 · 31.6%
Pb
12.00 · 63.2%
Au
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-61.1435
eV
Raw total energy
-61.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Tl2Pb7 TlPb Pb2Au

Computed at

2023-08-25 13:58:48.201311

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: agm006111625).

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 agm006111625
data_agm006111625
_cell_length_a     8.61995
_cell_length_b     8.61995
_cell_length_c     8.61992
_cell_angle_alpha  100.23465
_cell_angle_beta   100.23460
_cell_angle_gamma  100.23437
_cell_volume       605.61857
_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 0.16225 0.16241 0.41680 1.00000
  Tl2 Tl 0.83759 0.58320 0.83775 1.00000
  Tl3 Tl 0.58320 0.83775 0.83759 1.00000
  Tl4 Tl 0.83775 0.83759 0.58320 1.00000
  Tl5 Tl 0.16241 0.41680 0.16225 1.00000
  Tl6 Tl 0.41680 0.16225 0.16241 1.00000
  Pb1 Pb 0.59446 0.17974 0.59535 1.00000
  Pb2 Pb 0.17974 0.59535 0.59446 1.00000
  Pb3 Pb 0.59535 0.59446 0.17974 1.00000
  Pb4 Pb 0.40554 0.82026 0.40465 1.00000
  Pb5 Pb 0.82026 0.40465 0.40554 1.00000
  Pb6 Pb 0.40465 0.40554 0.82026 1.00000
  Pb7 Pb 0.24670 0.00023 0.75366 1.00000
  Pb8 Pb 0.24634 0.75330 0.99977 1.00000
  Pb9 Pb 0.99977 0.24634 0.75330 1.00000
  Pb10 Pb 0.75330 0.99977 0.24634 1.00000
  Pb11 Pb 0.75366 0.24670 0.00023 1.00000
  Pb12 Pb 0.00023 0.75366 0.24670 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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