Navigation

HEAS Data Platform · Materials Science Database

Tl8Hg4Au3

Alexandria ALEX

Alex-ID: agm005706333 · Space group: R-3m (#166)

Basic Information

Formula
Tl8Hg4Au3
Alex-ID
agm005706333
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.15
ų
Cell a
7.2664
Å
Cell b
7.2664
Å
Cell c
10.8420
Å
α angle
70.42
°
β angle
70.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Hg4Au3
Tl
8.00 · 53.3%
Hg
4.00 · 26.7%
Au
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-29.5069
eV
Raw total energy
-29.5069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tl4Hg3 Tl2Au Hg

Computed at

2023-06-29 18:22:03.748007

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: agm005706333).

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 agm005706333
data_agm005706333
_cell_length_a     7.26644
_cell_length_b     7.26644
_cell_length_c     10.84196
_cell_angle_alpha  70.42087
_cell_angle_beta   70.42087
_cell_angle_gamma  60.00002
_cell_volume       457.15149
_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 0.23509 0.23509 0.29474 1.00000
  Tl2 Tl 0.23278 0.74716 0.27290 1.00000
  Tl3 Tl 0.74716 0.74716 0.27290 1.00000
  Tl4 Tl 0.74716 0.23278 0.27290 1.00000
  Tl5 Tl 0.76491 0.76491 0.70526 1.00000
  Tl6 Tl 0.76722 0.25284 0.72710 1.00000
  Tl7 Tl 0.25284 0.25284 0.72710 1.00000
  Tl8 Tl 0.25284 0.76722 0.72710 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.33813 0.33813 0.98560 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.66187 0.66187 0.01440 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
Get direct link