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Hg3Pb7

Alexandria ALEX

Alex-ID: agm005535751 · Space group: C2/m (#12)

Basic Information

Formula
Hg3Pb7
Alex-ID
agm005535751
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.70
ų
Cell a
4.9613
Å
Cell b
6.9260
Å
Cell c
10.3648
Å
α angle
120.22
°
β angle
103.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Pb7
Hg
3.00 · 30.0%
Pb
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-26.7463
eV
Raw total energy
-26.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
4.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

Pb Hg

Computed at

2023-05-28 04:05:43.676874

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: agm005535751).

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 agm005535751
data_agm005535751
_cell_length_a     4.96126
_cell_length_b     6.92603
_cell_length_c     10.36478
_cell_angle_alpha  120.22271
_cell_angle_beta   103.84683
_cell_angle_gamma  89.99962
_cell_volume       295.70336
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.19676 0.78362 0.39352 1.00000
  Hg3 Hg 0.80324 0.21638 0.60648 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.20186 0.28841 0.40372 1.00000
  Pb3 Pb 0.79814 0.71159 0.59628 1.00000
  Pb4 Pb 0.39242 0.10202 0.78484 1.00000
  Pb5 Pb 0.60758 0.89798 0.21516 1.00000
  Pb6 Pb 0.40250 0.61945 0.80500 1.00000
  Pb7 Pb 0.59750 0.38055 0.19500 1.00000
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