Navigation

HEAS Data Platform · Materials Science Database

Hg3Pb4

Alexandria ALEX

Alex-ID: agm005533486 · Space group: Cm (#8)

Basic Information

Formula
Hg3Pb4
Alex-ID
agm005533486
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.97
ų
Cell a
3.5655
Å
Cell b
7.5072
Å
Cell c
8.1516
Å
α angle
107.14
°
β angle
90.00
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Pb4
Hg
3.00 · 42.9%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
0.0522
eV/atom
Corrected total energy
-15.5507
eV
Raw total energy
-15.5507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1290
eV
DOS at Fermi level
2.7876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_15_spg8

Decomposition

Pb Hg

Computed at

2023-05-27 20:16:49.801360

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: agm005533486).

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 agm005533486
data_agm005533486
_cell_length_a     3.56551
_cell_length_b     7.50723
_cell_length_c     8.15162
_cell_angle_alpha  107.13598
_cell_angle_beta   90.00006
_cell_angle_gamma  103.73736
_cell_volume       201.96824
_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 0.00278 0.00556 0.99165 1.00000
  Hg2 Hg 0.71157 0.42315 0.15693 1.00000
  Hg3 Hg 0.14114 0.28227 0.41696 1.00000
  Pb1 Pb 0.43777 0.87553 0.28096 1.00000
  Pb2 Pb 0.85109 0.70218 0.56844 1.00000
  Pb3 Pb 0.57399 0.14798 0.71368 1.00000
  Pb4 Pb 0.28167 0.56333 0.87138 1.00000
Get direct link