Navigation

HEAS Data Platform · Materials Science Database

AlHg2Pb

Alexandria ALEX

Alex-ID: agm004123787 · Space group: Amm2 (#38)

Basic Information

Formula
AlHg2Pb
Alex-ID
agm004123787
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
101.06
ų
Cell a
4.6030
Å
Cell b
3.4972
Å
Cell c
6.5061
Å
α angle
74.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHg2Pb
Pb
1.00 · 25.0%
Hg
2.00 · 50.0%
Al
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
0.1823
eV/atom
Corrected total energy
-7.4464
eV
Raw total energy
-7.4464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_17_spg6

Decomposition

Al Hg Pb

Computed at

2022-04-24 05:07:37

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: agm004123787).

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 agm004123787
data_agm004123787
_cell_length_a     4.60297
_cell_length_b     3.49719
_cell_length_c     6.50614
_cell_angle_alpha  74.78440
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.06089
_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
  Pb1 Pb 0.00000 0.54592 0.52703 1.00000
  Hg1 Hg 0.00000 0.81625 0.00094 1.00000
  Hg2 Hg 0.50000 0.19833 0.23171 1.00000
  Al1 Al 0.50000 0.93950 0.74031 1.00000
Get direct link