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Tl8HgAu6

Alexandria ALEX

Alex-ID: agm005998623 · Space group: R-3 (#148)

Basic Information

Formula
Tl8HgAu6
Alex-ID
agm005998623
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
405.04
ų
Cell a
8.0951
Å
Cell b
8.0951
Å
Cell c
8.0951
Å
α angle
63.61
°
β angle
63.61
°
γ angle
63.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8HgAu6
Tl
8.00 · 53.3%
Hg
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-38.8763
eV
Raw total energy
-38.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
5.2047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Tl4Au3 Hg

Computed at

2023-08-31 00:24:30.921115

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: agm005998623).

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 agm005998623
data_agm005998623
_cell_length_a     8.09508
_cell_length_b     8.09508
_cell_length_c     8.09508
_cell_angle_alpha  63.61253
_cell_angle_beta   63.61253
_cell_angle_gamma  63.61254
_cell_volume       405.03976
_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 0.22939 0.54570 0.89600 1.00000
  Tl2 Tl 0.10400 0.77061 0.45430 1.00000
  Tl3 Tl 0.45430 0.10400 0.77061 1.00000
  Tl4 Tl 0.66523 0.66523 0.66523 1.00000
  Tl5 Tl 0.33477 0.33477 0.33477 1.00000
  Tl6 Tl 0.54570 0.89600 0.22939 1.00000
  Tl7 Tl 0.89600 0.22939 0.54570 1.00000
  Tl8 Tl 0.77061 0.45430 0.10400 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.07195 0.38700 0.74332 1.00000
  Au2 Au 0.25668 0.92805 0.61300 1.00000
  Au3 Au 0.61300 0.25668 0.92805 1.00000
  Au4 Au 0.38700 0.74332 0.07195 1.00000
  Au5 Au 0.74332 0.07195 0.38700 1.00000
  Au6 Au 0.92805 0.61300 0.25668 1.00000
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