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Tl2Hg6Au

Alexandria ALEX

Alex-ID: agm005652986 · Space group: Pm (#6)

Basic Information

Formula
Tl2Hg6Au
Alex-ID
agm005652986
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
247.73
ų
Cell a
5.2837
Å
Cell b
3.5794
Å
Cell c
13.5800
Å
α angle
90.00
°
β angle
105.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg6Au
Tl
2.00 · 22.2%
Hg
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-9.7349
eV
Raw total energy
-9.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1773_spg38

Decomposition

Tl2Au Hg

Computed at

2023-07-06 11:52:46.921380

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: agm005652986).

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 agm005652986
data_agm005652986
_cell_length_a     5.28371
_cell_length_b     3.57939
_cell_length_c     13.58001
_cell_angle_alpha  90.00002
_cell_angle_beta   105.30031
_cell_angle_gamma  90.00000
_cell_volume       247.72864
_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 0.28013 1.00000 0.67303 1.00000
  Tl2 Tl 0.99402 1.00000 0.00086 1.00000
  Hg1 Hg 0.72023 0.00000 0.38005 1.00000
  Hg2 Hg 0.26991 0.50000 0.45903 1.00000
  Hg3 Hg 0.13786 0.50000 0.22728 1.00000
  Hg4 Hg 0.59100 0.00000 0.14884 1.00000
  Hg5 Hg 0.42314 0.50000 0.91068 1.00000
  Hg6 Hg 0.82612 0.50000 0.77544 1.00000
  Au1 Au 0.82659 0.50000 0.56279 1.00000
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