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Tl3(HgPb)4

Alexandria ALEX

Alex-ID: agm005706352 · Space group: Immm (#71)

Basic Information

Formula
Tl3(HgPb)4
Alex-ID
agm005706352
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
333.97
ų
Cell a
3.6696
Å
Cell b
9.7002
Å
Cell c
10.7217
Å
α angle
116.89
°
β angle
99.90
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(HgPb)4
Tl
3.00 · 27.3%
Hg
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-22.7400
eV
Raw total energy
-22.7400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Tl2Pb7 Hg TlPb

Computed at

2023-07-02 00:39:17.848232

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: agm005706352).

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 agm005706352
data_agm005706352
_cell_length_a     3.66958
_cell_length_b     9.70018
_cell_length_c     10.72166
_cell_angle_alpha  116.88973
_cell_angle_beta   99.89859
_cell_angle_gamma  90.03894
_cell_volume       333.97428
_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 0.09209 0.09249 0.18493 1.00000
  Tl2 Tl 0.90791 0.90751 0.81507 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.49996 0.22283 0.00017 1.00000
  Hg2 Hg 0.50004 0.77717 0.99983 1.00000
  Hg3 Hg 0.26782 0.76720 0.53393 1.00000
  Hg4 Hg 0.73218 0.23280 0.46607 1.00000
  Pb1 Pb 0.66926 0.47381 0.33849 1.00000
  Pb2 Pb 0.33204 0.13583 0.66190 1.00000
  Pb3 Pb 0.66796 0.86417 0.33810 1.00000
  Pb4 Pb 0.33074 0.52619 0.66151 1.00000
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