Navigation

HEAS Data Platform · Materials Science Database

Mg8Hg2Pb3

Alexandria ALEX

Alex-ID: agm005647048 · Space group: R-3m (#166)

Basic Information

Formula
Mg8Hg2Pb3
Alex-ID
agm005647048
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.07
ų
Cell a
5.9594
Å
Cell b
5.9594
Å
Cell c
11.4555
Å
α angle
74.92
°
β angle
74.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Hg2Pb3
Mg
8.00 · 61.5%
Hg
2.00 · 15.4%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-24.4436
eV
Raw total energy
-24.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
5.6051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

Mg6HgPb2 Mg2Hg MgPb

Computed at

2023-06-16 01:03:06.426905

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: agm005647048).

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 agm005647048
data_agm005647048
_cell_length_a     5.95941
_cell_length_b     5.95941
_cell_length_c     11.45551
_cell_angle_alpha  74.92469
_cell_angle_beta   74.92469
_cell_angle_gamma  60.00022
_cell_volume       336.06728
_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
  Mg1 Mg 0.28196 0.28196 0.15412 1.00000
  Mg2 Mg 0.71804 0.71804 0.84588 1.00000
  Mg3 Mg 0.26692 0.77199 0.69417 1.00000
  Mg4 Mg 0.77199 0.26692 0.69417 1.00000
  Mg5 Mg 0.26692 0.26692 0.69417 1.00000
  Mg6 Mg 0.22801 0.73308 0.30583 1.00000
  Mg7 Mg 0.73308 0.22801 0.30583 1.00000
  Mg8 Mg 0.73308 0.73308 0.30583 1.00000
  Hg1 Hg 0.36457 0.36457 0.90628 1.00000
  Hg2 Hg 0.63543 0.63543 0.09372 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.18856 0.18856 0.43430 1.00000
  Pb3 Pb 0.81144 0.81144 0.56570 1.00000
Get direct link