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Tl5(HgPb)3

Alexandria ALEX

Alex-ID: agm005684744 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tl5(HgPb)3
Alex-ID
agm005684744
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
352.01
ų
Cell a
3.3148
Å
Cell b
11.0736
Å
Cell c
11.0736
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(HgPb)3
Tl
5.00 · 45.5%
Hg
3.00 · 27.3%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
0.0884
eV/atom
Corrected total energy
-23.0670
eV
Raw total energy
-23.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Tl4Hg3 Hg TlPb

Computed at

2023-06-22 22:43:11.358144

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: agm005684744).

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 agm005684744
data_agm005684744
_cell_length_a     3.31477
_cell_length_b     11.07357
_cell_length_c     11.07357
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       352.01379
_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 0.50000 0.66667 0.33333 1.00000
  Tl2 Tl 0.50000 0.33333 0.66667 1.00000
  Tl3 Tl 0.50000 0.32297 0.00000 1.00000
  Tl4 Tl 0.50000 0.67703 0.67703 1.00000
  Tl5 Tl 0.50000 0.00000 0.32297 1.00000
  Hg1 Hg 0.50000 0.83723 1.00000 1.00000
  Hg2 Hg 0.50000 0.16277 0.16277 1.00000
  Hg3 Hg 0.50000 1.00000 0.83723 1.00000
  Pb1 Pb 1.00000 0.58809 1.00000 1.00000
  Pb2 Pb 0.00000 1.00000 0.58809 1.00000
  Pb3 Pb 0.00000 0.41191 0.41191 1.00000
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