Navigation

HEAS Data Platform · Materials Science Database

Tl8Hg6Sb

Alexandria ALEX

Alex-ID: agm005998984 · Space group: R-3 (#148)

Basic Information

Formula
Tl8Hg6Sb
Alex-ID
agm005998984
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
458.22
ų
Cell a
7.8032
Å
Cell b
7.8032
Å
Cell c
7.8032
Å
α angle
80.70
°
β angle
80.70
°
γ angle
80.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Hg6Sb
Tl
8.00 · 53.3%
Hg
6.00 · 40.0%
Sb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-24.6198
eV
Raw total energy
-24.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_109_spg166

Decomposition

Tl4Hg3 Hg Tl2Sb

Computed at

2023-09-08 21:53:56.265908

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: agm005998984).

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 agm005998984
data_agm005998984
_cell_length_a     7.80317
_cell_length_b     7.80317
_cell_length_c     7.80317
_cell_angle_alpha  80.69886
_cell_angle_beta   80.69886
_cell_angle_gamma  80.69886
_cell_volume       458.21803
_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 0.26912 0.94696 0.34537 1.00000
  Tl2 Tl 0.65463 0.73088 0.05304 1.00000
  Tl3 Tl 0.05304 0.65463 0.73088 1.00000
  Tl4 Tl 0.39820 0.39820 0.39820 1.00000
  Tl5 Tl 0.60180 0.60180 0.60180 1.00000
  Tl6 Tl 0.94696 0.34537 0.26912 1.00000
  Tl7 Tl 0.34537 0.26912 0.94696 1.00000
  Tl8 Tl 0.73088 0.05304 0.65463 1.00000
  Hg1 Hg 0.36352 0.91284 0.75747 1.00000
  Hg2 Hg 0.24253 0.63648 0.08716 1.00000
  Hg3 Hg 0.08716 0.24253 0.63648 1.00000
  Hg4 Hg 0.91284 0.75747 0.36352 1.00000
  Hg5 Hg 0.75747 0.36352 0.91284 1.00000
  Hg6 Hg 0.63648 0.08716 0.24253 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link