Navigation

HEAS Data Platform · Materials Science Database

Tl(Hg3Pb4)2

Alexandria ALEX

Alex-ID: agm072995366 · Space group: R-3 (#148)

Basic Information

Formula
Tl(Hg3Pb4)2
Alex-ID
agm072995366
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
470.14
ų
Cell a
11.9647
Å
Cell b
11.9647
Å
Cell c
11.9647
Å
α angle
33.71
°
β angle
33.71
°
γ angle
33.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Hg3Pb4)2
Tl
1.00 · 6.7%
Hg
6.00 · 40.0%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0678
eV/atom
Corrected total energy
-33.1811
eV
Raw total energy
-33.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_206_spg148

Decomposition

TlPb5 Pb Hg

Computed at

2024-10-06 09:17:57.883826

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: agm072995366).

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 agm072995366
data_agm072995366
_cell_length_a     11.96468
_cell_length_b     11.96468
_cell_length_c     11.96468
_cell_angle_alpha  33.71427
_cell_angle_beta   33.71427
_cell_angle_gamma  33.71427
_cell_volume       470.13837
_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 0.00000 0.00000 1.00000
  Hg1 Hg 0.48074 0.04423 0.60167 1.00000
  Hg2 Hg 0.60167 0.48074 0.04423 1.00000
  Hg3 Hg 0.04423 0.60167 0.48074 1.00000
  Hg4 Hg 0.51926 0.95577 0.39833 1.00000
  Hg5 Hg 0.39833 0.51926 0.95577 1.00000
  Hg6 Hg 0.95577 0.39833 0.51926 1.00000
  Pb1 Pb 0.21031 0.21031 0.21031 1.00000
  Pb2 Pb 0.78969 0.78969 0.78969 1.00000
  Pb3 Pb 0.29730 0.79265 0.28404 1.00000
  Pb4 Pb 0.28404 0.29730 0.79265 1.00000
  Pb5 Pb 0.79265 0.28404 0.29730 1.00000
  Pb6 Pb 0.70270 0.20735 0.71596 1.00000
  Pb7 Pb 0.71596 0.70270 0.20735 1.00000
  Pb8 Pb 0.20735 0.71596 0.70270 1.00000
Get direct link