Navigation

HEAS Data Platform · Materials Science Database

Tl(Hg3Pb)2

Alexandria ALEX

Alex-ID: agm003482016 · Space group: P-6m2 (#187)

Basic Information

Formula
Tl(Hg3Pb)2
Alex-ID
agm003482016
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
258.24
ų
Cell a
3.4031
Å
Cell b
3.4031
Å
Cell c
25.7481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Hg3Pb)2
Tl
1.00 · 11.1%
Hg
6.00 · 66.7%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-11.3102
eV
Raw total energy
-11.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Tl2Pb7 Hg TlPb

Computed at

2022-02-24 17:23:11.041507

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: agm003482016).

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 agm003482016
data_agm003482016
_cell_length_a     3.40308
_cell_length_b     3.40308
_cell_length_c     25.74809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.23839
_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 0.33333 0.66667 0.00000 1.00000
  Hg1 Hg 0.66667 0.33333 0.88558 1.00000
  Hg2 Hg 0.33333 0.66667 0.44243 1.00000
  Hg3 Hg 0.33333 0.66667 0.78086 1.00000
  Hg4 Hg 0.33333 0.66667 0.21914 1.00000
  Hg5 Hg 0.33333 0.66667 0.55757 1.00000
  Hg6 Hg 0.66667 0.33333 0.11442 1.00000
  Pb1 Pb 0.66667 0.33333 0.33277 1.00000
  Pb2 Pb 0.66667 0.33333 0.66723 1.00000
Get direct link