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Hg(SbPb3)2

Alexandria ALEX

Alex-ID: agm005664458 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Hg(SbPb3)2
Alex-ID
agm005664458
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
544.92
ų
Cell a
5.0483
Å
Cell b
10.3896
Å
Cell c
10.3894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(SbPb3)2
Hg
2.00 · 11.1%
Sb
4.00 · 22.2%
Pb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-60.8530
eV
Raw total energy
-60.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.6965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Hg Sb Pb

Computed at

2023-07-09 09:21:17.514578

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: agm005664458).

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 agm005664458
data_agm005664458
_cell_length_a     5.04826
_cell_length_b     10.38958
_cell_length_c     10.38941
_cell_angle_alpha  89.99996
_cell_angle_beta   89.99577
_cell_angle_gamma  89.99980
_cell_volume       544.91681
_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
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.99999 0.31348 0.81348 1.00000
  Sb2 Sb 0.50001 0.81348 0.68652 1.00000
  Sb3 Sb 0.49999 0.18652 0.31348 1.00000
  Sb4 Sb 0.00001 0.68652 0.18652 1.00000
  Pb1 Pb 1.00000 0.01331 0.17222 1.00000
  Pb2 Pb 0.99999 0.67222 0.51330 1.00000
  Pb3 Pb 0.00001 0.64564 0.85436 1.00000
  Pb4 Pb 0.49999 0.14564 0.64564 1.00000
  Pb5 Pb 0.50001 0.17222 0.98670 1.00000
  Pb6 Pb 0.50000 0.51331 0.32778 1.00000
  Pb7 Pb 0.00000 0.98669 0.82778 1.00000
  Pb8 Pb 0.00001 0.32778 0.48670 1.00000
  Pb9 Pb 0.99999 0.35436 0.14564 1.00000
  Pb10 Pb 0.50001 0.85436 0.35436 1.00000
  Pb11 Pb 0.49999 0.82778 0.01330 1.00000
  Pb12 Pb 0.50000 0.48669 0.67222 1.00000
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