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Tl9(Hg2Pb)2

Alexandria ALEX

Alex-ID: agm011473544 · Space group: C2/m (#12)

Basic Information

Formula
Tl9(Hg2Pb)2
Alex-ID
agm011473544
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.56
ų
Cell a
6.8235
Å
Cell b
6.8235
Å
Cell c
17.6483
Å
α angle
75.92
°
β angle
75.92
°
γ angle
34.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl9(Hg2Pb)2
Tl
9.00 · 60.0%
Hg
4.00 · 26.7%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-29.6191
eV
Raw total energy
-29.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_129_spg12

Decomposition

Tl4Hg3 Tl TlPb

Computed at

2024-05-09 18:09:53.383961

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: agm011473544).

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 agm011473544
data_agm011473544
_cell_length_a     6.82355
_cell_length_b     6.82355
_cell_length_c     17.64826
_cell_angle_alpha  75.91714
_cell_angle_beta   75.91714
_cell_angle_gamma  34.27919
_cell_volume       447.55689
_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 0.96951 0.96951 0.20212 1.00000
  Tl2 Tl 0.03049 0.03049 0.79788 1.00000
  Tl3 Tl 0.01579 0.01579 0.60157 1.00000
  Tl4 Tl 0.98421 0.98421 0.39843 1.00000
  Tl5 Tl 0.33995 0.33995 0.93216 1.00000
  Tl6 Tl 0.66005 0.66005 0.06784 1.00000
  Tl7 Tl 0.66956 0.66956 0.46103 1.00000
  Tl8 Tl 0.33044 0.33044 0.53897 1.00000
  Tl9 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.31593 0.31593 0.13248 1.00000
  Hg2 Hg 0.68407 0.68407 0.86752 1.00000
  Hg3 Hg 0.68824 0.68824 0.66919 1.00000
  Hg4 Hg 0.31176 0.31176 0.33081 1.00000
  Pb1 Pb 0.35018 0.35018 0.73544 1.00000
  Pb2 Pb 0.64982 0.64982 0.26456 1.00000
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