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Tl6AgHg8

Alexandria ALEX

Alex-ID: agm072855321 · Space group: R-3 (#148)

Basic Information

Formula
Tl6AgHg8
Alex-ID
agm072855321
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
430.30
ų
Cell a
7.6130
Å
Cell b
7.6130
Å
Cell c
7.6130
Å
α angle
82.31
°
β angle
82.31
°
γ angle
82.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6AgHg8
Tl
6.00 · 40.0%
Ag
1.00 · 6.7%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-18.9524
eV
Raw total energy
-18.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Hg Ag Tl4Hg3

Computed at

2024-10-05 02:05:42.199840

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: agm072855321).

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 agm072855321
data_agm072855321
_cell_length_a     7.61300
_cell_length_b     7.61300
_cell_length_c     7.61300
_cell_angle_alpha  82.31029
_cell_angle_beta   82.31029
_cell_angle_gamma  82.31029
_cell_volume       430.30435
_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 0.58625 0.44034 0.18836 1.00000
  Tl2 Tl 0.18836 0.58625 0.44034 1.00000
  Tl3 Tl 0.44034 0.18836 0.58625 1.00000
  Tl4 Tl 0.41375 0.55966 0.81164 1.00000
  Tl5 Tl 0.81164 0.41375 0.55966 1.00000
  Tl6 Tl 0.55966 0.81164 0.41375 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.22314 0.22314 0.22314 1.00000
  Hg2 Hg 0.77686 0.77686 0.77686 1.00000
  Hg3 Hg 0.06052 0.36199 0.86286 1.00000
  Hg4 Hg 0.86286 0.06052 0.36199 1.00000
  Hg5 Hg 0.36199 0.86286 0.06052 1.00000
  Hg6 Hg 0.93948 0.63801 0.13714 1.00000
  Hg7 Hg 0.13714 0.93948 0.63801 1.00000
  Hg8 Hg 0.63801 0.13714 0.93948 1.00000
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