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Tl5(HgPb6)2

Alexandria ALEX

Alex-ID: agm005672468 · Space group: Immm (#71)

Basic Information

Formula
Tl5(HgPb6)2
Alex-ID
agm005672468
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
596.49
ų
Cell a
4.9418
Å
Cell b
13.3953
Å
Cell c
13.3950
Å
α angle
43.41
°
β angle
79.06
°
γ angle
79.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(HgPb6)2
Tl
5.00 · 26.3%
Hg
2.00 · 10.5%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-56.6068
eV
Raw total energy
-56.6068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

Tl2Pb7 Hg TlPb

Computed at

2023-06-27 14:29:46.927096

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: agm005672468).

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 agm005672468
data_agm005672468
_cell_length_a     4.94181
_cell_length_b     13.39532
_cell_length_c     13.39499
_cell_angle_alpha  43.40862
_cell_angle_beta   79.06308
_cell_angle_gamma  79.05336
_cell_volume       596.49242
_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 0.30274 0.19568 0.19568 1.00000
  Tl2 Tl 0.70120 0.29762 0.29762 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.29880 0.70238 0.70238 1.00000
  Tl5 Tl 0.69726 0.80432 0.80432 1.00000
  Hg1 Hg 0.00007 0.26130 0.73870 1.00000
  Hg2 Hg 0.99993 0.73870 0.26130 1.00000
  Pb1 Pb 0.09776 0.90342 0.90341 1.00000
  Pb2 Pb 0.19612 0.55000 0.05894 1.00000
  Pb3 Pb 0.19617 0.05896 0.54999 1.00000
  Pb4 Pb 0.59437 0.64455 0.16448 1.00000
  Pb5 Pb 0.59449 0.16447 0.64455 1.00000
  Pb6 Pb 0.09187 0.40683 0.40681 1.00000
  Pb7 Pb 0.90813 0.59317 0.59319 1.00000
  Pb8 Pb 0.40563 0.35545 0.83552 1.00000
  Pb9 Pb 0.40551 0.83553 0.35545 1.00000
  Pb10 Pb 0.80388 0.45000 0.94106 1.00000
  Pb11 Pb 0.80383 0.94104 0.45001 1.00000
  Pb12 Pb 0.90224 0.09658 0.09659 1.00000
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