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Ga(HgPb3)2

Alexandria ALEX

Alex-ID: agm005675028 · Space group: P-6m2 (#187)

Basic Information

Formula
Ga(HgPb3)2
Alex-ID
agm005675028
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
267.98
ų
Cell a
3.6749
Å
Cell b
3.6749
Å
Cell c
22.9123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(HgPb3)2
Ga
1.00 · 11.1%
Hg
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-25.1475
eV
Raw total energy
-25.1475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_374_spg187

Decomposition

Ga Hg Pb

Computed at

2023-07-07 06:19:05.734020

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: agm005675028).

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 agm005675028
data_agm005675028
_cell_length_a     3.67495
_cell_length_b     3.67495
_cell_length_c     22.91229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       267.97934
_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 0.33333 0.66667 0.00000 1.00000
  Hg1 Hg 0.66667 0.33333 0.32453 1.00000
  Hg2 Hg 0.66667 0.33333 0.67547 1.00000
  Pb1 Pb 0.66667 0.33333 0.90319 1.00000
  Pb2 Pb 0.33333 0.66667 0.42956 1.00000
  Pb3 Pb 0.33333 0.66667 0.78193 1.00000
  Pb4 Pb 0.33333 0.66667 0.21807 1.00000
  Pb5 Pb 0.33333 0.66667 0.57044 1.00000
  Pb6 Pb 0.66667 0.33333 0.09681 1.00000
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