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HEAS Data Platform · Materials Science Database

Hg5Pb7

Alexandria ALEX

Alex-ID: agm005538540 · Space group: C2/m (#12)

Basic Information

Formula
Hg5Pb7
Alex-ID
agm005538540
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.61
ų
Cell a
3.4971
Å
Cell b
8.8193
Å
Cell c
12.2433
Å
α angle
108.76
°
β angle
90.00
°
γ angle
101.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Pb7
Hg
5.00 · 41.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-27.1657
eV
Raw total energy
-27.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
4.4604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_136_spg12

Decomposition

Pb Hg

Computed at

2023-05-29 13:48:08.951071

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: agm005538540).

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 agm005538540
data_agm005538540
_cell_length_a     3.49705
_cell_length_b     8.81935
_cell_length_c     12.24329
_cell_angle_alpha  108.76375
_cell_angle_beta   90.00000
_cell_angle_gamma  101.43526
_cell_volume       349.60999
_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 0.67276 0.34552 0.50692 1.00000
  Hg2 Hg 0.32724 0.65448 0.49308 1.00000
  Hg3 Hg 0.17625 0.35250 0.25634 1.00000
  Hg4 Hg 0.82375 0.64750 0.74366 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.48289 0.96578 0.74457 1.00000
  Pb2 Pb 0.51711 0.03422 0.25543 1.00000
  Pb3 Pb 0.83727 0.67453 0.24486 1.00000
  Pb4 Pb 0.16273 0.32547 0.75514 1.00000
  Pb5 Pb 0.66018 0.32036 0.00070 1.00000
  Pb6 Pb 0.00000 0.00000 0.50000 1.00000
  Pb7 Pb 0.33982 0.67964 0.99930 1.00000
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