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Tl8Hg2Pb3

Alexandria ALEX

Alex-ID: agm003356367 · Space group: C2/m (#12)

Basic Information

Formula
Tl8Hg2Pb3
Alex-ID
agm003356367
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.30
ų
Cell a
6.3374
Å
Cell b
8.9155
Å
Cell c
8.7808
Å
α angle
120.51
°
β angle
88.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Hg2Pb3
Tl
8.00 · 61.5%
Hg
2.00 · 15.4%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
0.0725
eV/atom
Corrected total energy
-29.8346
eV
Raw total energy
-29.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.2098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_222_spg12

Decomposition

Tl4Hg3 Tl TlPb

Computed at

2022-02-03 08:03:53.153271

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: agm003356367).

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 agm003356367
data_agm003356367
_cell_length_a     6.33740
_cell_length_b     8.91549
_cell_length_c     8.78079
_cell_angle_alpha  120.50874
_cell_angle_beta   88.74139
_cell_angle_gamma  90.00000
_cell_volume       427.29719
_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 0.93888 0.61464 0.22928 1.00000
  Tl2 Tl 0.06112 0.38536 0.77072 1.00000
  Tl3 Tl 0.77333 0.19154 0.38308 1.00000
  Tl4 Tl 0.22667 0.80846 0.61692 1.00000
  Tl5 Tl 0.54741 0.56631 0.75774 1.00000
  Tl6 Tl 0.54741 0.19142 0.75774 1.00000
  Tl7 Tl 0.45259 0.80858 0.24226 1.00000
  Tl8 Tl 0.45259 0.43369 0.24226 1.00000
  Hg1 Hg 0.25784 0.19593 0.39185 1.00000
  Hg2 Hg 0.74216 0.80407 0.60815 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 1.00000 0.18040 1.00000 1.00000
  Pb3 Pb 0.00000 0.81960 0.00000 1.00000
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