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Tl3Hg5Pb3

Alexandria ALEX

Alex-ID: agm005684757 · Space group: P-62m (#189)

Basic Information

Formula
Tl3Hg5Pb3
Alex-ID
agm005684757
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
360.78
ų
Cell a
3.3061
Å
Cell b
11.2253
Å
Cell c
11.2253
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg5Pb3
Tl
3.00 · 27.3%
Hg
5.00 · 45.5%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
0.0991
eV/atom
Corrected total energy
-18.9382
eV
Raw total energy
-18.9382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_62_spg189

Decomposition

Hg TlPb

Computed at

2023-06-22 22:56:08.837774

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: agm005684757).

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 agm005684757
data_agm005684757
_cell_length_a     3.30607
_cell_length_b     11.22532
_cell_length_c     11.22532
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.77820
_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 0.00000 0.57196 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.57196 1.00000
  Tl3 Tl 0.00000 0.42804 0.42804 1.00000
  Hg1 Hg 0.50000 0.66667 0.33333 1.00000
  Hg2 Hg 0.50000 0.33333 0.66667 1.00000
  Hg3 Hg 0.50000 0.32704 1.00000 1.00000
  Hg4 Hg 0.50000 0.67296 0.67296 1.00000
  Hg5 Hg 0.50000 0.00000 0.32704 1.00000
  Pb1 Pb 0.50000 0.82791 0.00000 1.00000
  Pb2 Pb 0.50000 0.17209 0.17209 1.00000
  Pb3 Pb 0.50000 0.00000 0.82791 1.00000
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