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Tl12Hg2Pb5

Alexandria ALEX

Alex-ID: agm003371385 · Space group: C2/m (#12)

Basic Information

Formula
Tl12Hg2Pb5
Alex-ID
agm003371385
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
596.13
ų
Cell a
6.7886
Å
Cell b
8.7306
Å
Cell c
11.9267
Å
α angle
68.22
°
β angle
90.00
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Hg2Pb5
Tl
12.00 · 63.2%
Hg
2.00 · 10.5%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
0.0451
eV/atom
Corrected total energy
-46.8021
eV
Raw total energy
-46.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
9.6088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_168_spg12

Decomposition

Tl4Hg3 Tl TlPb

Computed at

2022-02-07 03:04:18.502389

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: agm003371385).

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 agm003371385
data_agm003371385
_cell_length_a     6.78865
_cell_length_b     8.73063
_cell_length_c     11.92674
_cell_angle_alpha  68.22077
_cell_angle_beta   90.00000
_cell_angle_gamma  112.87883
_cell_volume       596.13067
_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 0.13223 0.26446 0.11991 1.00000
  Tl2 Tl 0.96292 0.42334 0.80692 1.00000
  Tl3 Tl 0.46042 0.42334 0.80692 1.00000
  Tl4 Tl 0.20473 0.89224 0.30363 1.00000
  Tl5 Tl 0.68751 0.89224 0.30363 1.00000
  Tl6 Tl 0.39252 0.78504 0.59586 1.00000
  Tl7 Tl 0.60748 0.21496 0.40414 1.00000
  Tl8 Tl 0.79527 0.10776 0.69637 1.00000
  Tl9 Tl 0.31249 0.10776 0.69637 1.00000
  Tl10 Tl 0.03708 0.57666 0.19308 1.00000
  Tl11 Tl 0.53958 0.57666 0.19308 1.00000
  Tl12 Tl 0.86777 0.73554 0.88009 1.00000
  Hg1 Hg 0.75071 1.00000 0.00000 1.00000
  Hg2 Hg 0.24929 0.00000 1.00000 1.00000
  Pb1 Pb 0.23127 0.46254 0.46789 1.00000
  Pb2 Pb 0.35713 0.71425 0.91033 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.64287 0.28575 0.08967 1.00000
  Pb5 Pb 0.76873 0.53746 0.53211 1.00000
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