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Ga6Hg2Pb

Alexandria ALEX

Alex-ID: agm005773526 · Space group: R-3m (#166)

Basic Information

Formula
Ga6Hg2Pb
Alex-ID
agm005773526
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.16
ų
Cell a
5.9350
Å
Cell b
5.9647
Å
Cell c
5.9647
Å
α angle
82.89
°
β angle
83.54
°
γ angle
83.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6Hg2Pb
Ga
6.00 · 66.7%
Hg
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.1108
eV/atom
Corrected total energy
-21.6086
eV
Raw total energy
-21.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
3.0373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2391_spg166

Decomposition

Ga Hg Pb

Computed at

2023-07-07 05:21:50.835450

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: agm005773526).

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 agm005773526
data_agm005773526
_cell_length_a     5.93505
_cell_length_b     5.96470
_cell_length_c     5.96470
_cell_angle_alpha  82.88944
_cell_angle_beta   83.54034
_cell_angle_gamma  83.54034
_cell_volume       207.15743
_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
  Ga1 Ga 0.16631 0.49926 0.83145 1.00000
  Ga2 Ga 0.83369 0.16855 0.50074 1.00000
  Ga3 Ga 0.83369 0.50074 0.16855 1.00000
  Ga4 Ga 0.50000 0.16918 0.83082 1.00000
  Ga5 Ga 0.16631 0.83145 0.49926 1.00000
  Ga6 Ga 0.50000 0.83082 0.16918 1.00000
  Hg1 Hg 0.66370 0.66742 0.66742 1.00000
  Hg2 Hg 0.33630 0.33258 0.33258 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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