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Tl2Hg2Sb2Pb3

Alexandria ALEX

Alex-ID: agm004487264 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Hg2Sb2Pb3
Alex-ID
agm004487264
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.10
ų
Cell a
6.0249
Å
Cell b
6.0249
Å
Cell c
9.3005
Å
α angle
108.90
°
β angle
108.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg2Sb2Pb3
Tl
2.00 · 22.2%
Hg
2.00 · 22.2%
Sb
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-23.9926
eV
Raw total energy
-23.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
5.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3_9_spg139

Decomposition

TlSbPb Pb Hg

Computed at

2022-06-17 04:47:11.132440

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: agm004487264).

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 agm004487264
data_agm004487264
_cell_length_a     6.02486
_cell_length_b     6.02486
_cell_length_c     9.30049
_cell_angle_alpha  108.89897
_cell_angle_beta   108.89897
_cell_angle_gamma  90.00000
_cell_volume       300.09733
_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 0.61248 0.61248 0.22495 1.00000
  Tl2 Tl 0.38752 0.38752 0.77505 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.18962 0.18962 0.37924 1.00000
  Sb2 Sb 0.81038 0.81038 0.62076 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Pb3 Pb 0.75000 0.25000 0.50000 1.00000
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