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Tl4HgPb3

Alexandria ALEX

Alex-ID: agm005998025 · Space group: C2/m (#12)

Basic Information

Formula
Tl4HgPb3
Alex-ID
agm005998025
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.55
ų
Cell a
3.6070
Å
Cell b
5.8138
Å
Cell c
13.0447
Å
α angle
116.65
°
β angle
97.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4HgPb3
Pb
3.00 · 37.5%
Tl
4.00 · 50.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-20.7330
eV
Raw total energy
-20.7330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0736
eV
DOS at Fermi level
3.7420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_364_spg12

Decomposition

Tl4Hg3 Hg TlPb

Computed at

2023-09-26 04:40:05.897751

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: agm005998025).

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 agm005998025
data_agm005998025
_cell_length_a     3.60697
_cell_length_b     5.81381
_cell_length_c     13.04472
_cell_angle_alpha  116.65065
_cell_angle_beta   97.94712
_cell_angle_gamma  89.99988
_cell_volume       241.54517
_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
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.88211 0.64125 0.76421 1.00000
  Pb3 Pb 0.11789 0.35875 0.23579 1.00000
  Tl1 Tl 0.74529 0.73796 0.49058 1.00000
  Tl2 Tl 0.25471 0.26204 0.50942 1.00000
  Tl3 Tl 0.37366 0.11853 0.74732 1.00000
  Tl4 Tl 0.62634 0.88147 0.25268 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
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