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Li6TlHg8

Alexandria ALEX

Alex-ID: agm072276907 · Space group: R-3 (#148)

Basic Information

Formula
Li6TlHg8
Alex-ID
agm072276907
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
324.98
ų
Cell a
7.4075
Å
Cell b
7.4075
Å
Cell c
7.4075
Å
α angle
66.04
°
β angle
66.04
°
γ angle
66.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6TlHg8
Li
6.00 · 40.0%
Tl
1.00 · 6.7%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-19.9388
eV
Raw total energy
-19.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Li4TlHg5 Hg LiHg

Computed at

2024-10-06 16:06:07.721312

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: agm072276907).

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 agm072276907
data_agm072276907
_cell_length_a     7.40754
_cell_length_b     7.40754
_cell_length_c     7.40754
_cell_angle_alpha  66.04293
_cell_angle_beta   66.04293
_cell_angle_gamma  66.04292
_cell_volume       324.98438
_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
  Li1 Li 0.01150 0.71875 0.42227 1.00000
  Li2 Li 0.42227 0.01150 0.71875 1.00000
  Li3 Li 0.71875 0.42227 0.01150 1.00000
  Li4 Li 0.98850 0.28125 0.57773 1.00000
  Li5 Li 0.57773 0.98850 0.28125 1.00000
  Li6 Li 0.28125 0.57773 0.98850 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.36899 0.36899 0.36899 1.00000
  Hg2 Hg 0.63101 0.63101 0.63101 1.00000
  Hg3 Hg 0.79965 0.12830 0.42829 1.00000
  Hg4 Hg 0.42829 0.79965 0.12830 1.00000
  Hg5 Hg 0.12830 0.42829 0.79965 1.00000
  Hg6 Hg 0.20035 0.87170 0.57171 1.00000
  Hg7 Hg 0.57171 0.20035 0.87170 1.00000
  Hg8 Hg 0.87170 0.57171 0.20035 1.00000
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