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Ga(Hg2Pb)2

Alexandria ALEX

Alex-ID: agm005996665 · Space group: P-1 (#2)

Basic Information

Formula
Ga(Hg2Pb)2
Alex-ID
agm005996665
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.53
ų
Cell a
3.5457
Å
Cell b
5.8142
Å
Cell c
9.4125
Å
α angle
93.60
°
β angle
100.30
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(Hg2Pb)2
Pb
2.00 · 28.6%
Hg
4.00 · 57.1%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
0.0817
eV/atom
Corrected total energy
-11.3178
eV
Raw total energy
-11.3178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2645_spg12

Decomposition

Ga Hg Pb

Computed at

2023-09-24 19:45:51

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: agm005996665).

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 agm005996665
data_agm005996665
_cell_length_a     3.54566
_cell_length_b     5.81417
_cell_length_c     9.41249
_cell_angle_alpha  93.60481
_cell_angle_beta   100.30445
_cell_angle_gamma  89.59683
_cell_volume       190.52971
_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 0.23504 0.25117 0.43342 1.00000
  Pb2 Pb 0.76496 0.74883 0.56658 1.00000
  Hg1 Hg 0.12648 0.76493 0.25475 1.00000
  Hg2 Hg 0.87352 0.23507 0.74525 1.00000
  Hg3 Hg 0.43179 0.65043 0.86828 1.00000
  Hg4 Hg 0.56821 0.34957 0.13172 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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