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HEAS Data Platform · Materials Science Database

Tl8NiHg6

Alexandria ALEX

Alex-ID: agm072879653 · Space group: R-3 (#148)

Basic Information

Formula
Tl8NiHg6
Alex-ID
agm072879653
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
435.86
ų
Cell a
7.7215
Å
Cell b
7.7215
Å
Cell c
7.7215
Å
α angle
78.49
°
β angle
78.49
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8NiHg6
Tl
8.00 · 53.3%
Ni
1.00 · 6.7%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-25.7705
eV
Raw total energy
-25.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
7.3817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ni Tl4Hg3

Computed at

2024-10-06 22:20:54.565251

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: agm072879653).

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 agm072879653
data_agm072879653
_cell_length_a     7.72147
_cell_length_b     7.72147
_cell_length_c     7.72147
_cell_angle_alpha  78.48673
_cell_angle_beta   78.48673
_cell_angle_gamma  78.48673
_cell_volume       435.86175
_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 0.73495 0.73495 0.73495 1.00000
  Tl2 Tl 0.26505 0.26505 0.26505 1.00000
  Tl3 Tl 0.11496 0.66365 0.95162 1.00000
  Tl4 Tl 0.66365 0.95162 0.11496 1.00000
  Tl5 Tl 0.95162 0.11496 0.66365 1.00000
  Tl6 Tl 0.88504 0.33635 0.04838 1.00000
  Tl7 Tl 0.33635 0.04838 0.88504 1.00000
  Tl8 Tl 0.04838 0.88504 0.33635 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82254 0.53650 0.38910 1.00000
  Hg2 Hg 0.53650 0.38910 0.82254 1.00000
  Hg3 Hg 0.38910 0.82254 0.53650 1.00000
  Hg4 Hg 0.17746 0.46350 0.61090 1.00000
  Hg5 Hg 0.46350 0.61090 0.17746 1.00000
  Hg6 Hg 0.61090 0.17746 0.46350 1.00000
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