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Tl2(HgPb)5

Alexandria ALEX

Alex-ID: agm005653903 · Space group: C2/m (#12)

Basic Information

Formula
Tl2(HgPb)5
Alex-ID
agm005653903
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.32
ų
Cell a
3.4703
Å
Cell b
9.0103
Å
Cell c
12.2407
Å
α angle
68.91
°
β angle
81.85
°
γ angle
78.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2(HgPb)5
Tl
2.00 · 16.7%
Hg
5.00 · 41.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
0.0523
eV/atom
Corrected total energy
-24.4519
eV
Raw total energy
-24.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
5.3186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_159_spg12

Decomposition

Tl2Pb7 Hg TlPb

Computed at

2023-06-19 01:42:05.875899

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: agm005653903).

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 agm005653903
data_agm005653903
_cell_length_a     3.47030
_cell_length_b     9.01028
_cell_length_c     12.24070
_cell_angle_alpha  68.90710
_cell_angle_beta   81.85071
_cell_angle_gamma  78.89692
_cell_volume       349.31964
_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 0.17395 0.90303 0.74907 1.00000
  Tl2 Tl 0.82605 0.09697 0.25093 1.00000
  Hg1 Hg 0.66967 0.16395 0.49670 1.00000
  Hg2 Hg 0.83669 0.57504 0.75158 1.00000
  Hg3 Hg 0.16331 0.42496 0.24842 1.00000
  Hg4 Hg 0.33033 0.83605 0.50330 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.66546 0.66633 0.00274 1.00000
  Pb3 Pb 0.49709 0.75352 0.25230 1.00000
  Pb4 Pb 0.50291 0.24648 0.74770 1.00000
  Pb5 Pb 0.33454 0.33367 0.99726 1.00000
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