Navigation

HEAS Data Platform · Materials Science Database

Tl4Hg2Pb5

Alexandria ALEX

Alex-ID: agm005656546 · Space group: P2/m (#10)

Basic Information

Formula
Tl4Hg2Pb5
Alex-ID
agm005656546
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
337.28
ų
Cell a
3.3537
Å
Cell b
8.7488
Å
Cell c
11.5060
Å
α angle
87.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Hg2Pb5
Tl
4.00 · 36.4%
Hg
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-28.4491
eV
Raw total energy
-28.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
5.5513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_190_spg10

Decomposition

Tl2Pb7 Hg TlPb

Computed at

2023-06-21 14:38:52.623219

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: agm005656546).

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 agm005656546
data_agm005656546
_cell_length_a     3.35366
_cell_length_b     8.74881
_cell_length_c     11.50599
_cell_angle_alpha  87.52552
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.27690
_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 0.29546 0.55328 1.00000
  Tl2 Tl 0.50000 0.84663 0.90028 1.00000
  Tl3 Tl 0.50000 0.70454 0.44672 1.00000
  Tl4 Tl 0.50000 0.15337 0.09972 1.00000
  Hg1 Hg 0.00000 0.94503 0.63156 1.00000
  Hg2 Hg 0.00000 0.05497 0.36844 1.00000
  Pb1 Pb 0.00000 0.41635 0.28639 1.00000
  Pb2 Pb 0.00000 0.79615 0.17781 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.20385 0.82219 1.00000
  Pb5 Pb 0.00000 0.58365 0.71361 1.00000
Get direct link