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Hg2Pb3

Alexandria ALEX

Alex-ID: agm007905902 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg2Pb3
Alex-ID
agm007905902
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.05
ų
Cell a
11.7841
Å
Cell b
11.7841
Å
Cell c
11.7841
Å
α angle
162.74
°
β angle
162.74
°
γ angle
24.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pb3
Hg
2.00 · 40.0%
Pb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-11.5935
eV
Raw total energy
-11.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_34_spg139

Decomposition

Pb Hg

Computed at

2024-05-03 22:11:31.047158

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: agm007905902).

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 agm007905902
data_agm007905902
_cell_length_a     11.78412
_cell_length_b     11.78412
_cell_length_c     11.78412
_cell_angle_alpha  162.73825
_cell_angle_beta   162.73825
_cell_angle_gamma  24.50595
_cell_volume       144.05244
_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 0.40299 0.40299 0.00000 1.00000
  Hg2 Hg 0.59701 0.59701 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.19571 0.19571 0.00000 1.00000
  Pb3 Pb 0.80429 0.80429 0.00000 1.00000
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