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Tl2Hg9Pb

Alexandria ALEX

Alex-ID: agm005880239 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tl2Hg9Pb
Alex-ID
agm005880239
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
339.91
ų
Cell a
5.8940
Å
Cell b
5.4205
Å
Cell c
10.6397
Å
α angle
90.00
°
β angle
90.32
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg9Pb
Tl
2.00 · 16.7%
Hg
9.00 · 75.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
0.0577
eV/atom
Corrected total energy
-10.9969
eV
Raw total energy
-10.9969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.6908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_113_spg123

Decomposition

Tl4Hg3 Hg TlPb

Computed at

2023-07-25 19:14:49.428899

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: agm005880239).

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 agm005880239
data_agm005880239
_cell_length_a     5.89398
_cell_length_b     5.42054
_cell_length_c     10.63967
_cell_angle_alpha  90.00232
_cell_angle_beta   90.31662
_cell_angle_gamma  89.79210
_cell_volume       339.91463
_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 0.00001 0.00000 0.33262 1.00000
  Tl2 Tl 0.99999 1.00000 0.66738 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.49990 0.50000 0.33263 1.00000
  Hg3 Hg 0.50010 0.50000 0.66737 1.00000
  Hg4 Hg 0.49989 0.00000 0.16318 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.50011 1.00000 0.83682 1.00000
  Hg7 Hg 0.99972 0.50000 0.16621 1.00000
  Hg8 Hg 0.00000 0.50000 0.50000 1.00000
  Hg9 Hg 0.00028 0.50000 0.83379 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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