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Hg4SbPb

Alexandria ALEX

Alex-ID: agm005887724 · Space group: C2/m (#12)

Basic Information

Formula
Hg4SbPb
Alex-ID
agm005887724
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.17
ų
Cell a
6.4023
Å
Cell b
6.5949
Å
Cell c
10.3107
Å
α angle
62.37
°
β angle
71.91
°
γ angle
60.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4SbPb
Hg
8.00 · 66.7%
Sb
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
0.1066
eV/atom
Corrected total energy
-17.2701
eV
Raw total energy
-17.2701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
4.2188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3461_spg12

Decomposition

Hg Sb Pb

Computed at

2023-07-31 06:32:10.553130

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: agm005887724).

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 agm005887724
data_agm005887724
_cell_length_a     6.40232
_cell_length_b     6.59492
_cell_length_c     10.31068
_cell_angle_alpha  62.37339
_cell_angle_beta   71.91243
_cell_angle_gamma  60.96144
_cell_volume       335.16978
_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 0.97591 0.20348 0.84469 1.00000
  Hg2 Hg 0.51954 0.30612 0.16583 1.00000
  Hg3 Hg 0.00851 0.30612 0.16583 1.00000
  Hg4 Hg 0.51242 0.64508 0.33007 1.00000
  Hg5 Hg 0.48758 0.35492 0.66993 1.00000
  Hg6 Hg 0.48046 0.69388 0.83417 1.00000
  Hg7 Hg 0.99149 0.69388 0.83417 1.00000
  Hg8 Hg 0.02409 0.79652 0.15531 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
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