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Ga2Hg5Pb4

Alexandria ALEX

Alex-ID: agm005667772 · Space group: P2/m (#10)

Basic Information

Formula
Ga2Hg5Pb4
Alex-ID
agm005667772
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
302.71
ų
Cell a
3.3766
Å
Cell b
8.9192
Å
Cell c
10.0552
Å
α angle
91.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Hg5Pb4
Ga
2.00 · 18.2%
Hg
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-21.8208
eV
Raw total energy
-21.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
3.6016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ga Hg Pb

Computed at

2023-06-21 14:44:28.343531

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: agm005667772).

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 agm005667772
data_agm005667772
_cell_length_a     3.37656
_cell_length_b     8.91925
_cell_length_c     10.05523
_cell_angle_alpha  91.60109
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.70923
_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 0.00000 0.00202 0.63827 1.00000
  Ga2 Ga 0.00000 0.99798 0.36173 1.00000
  Hg1 Hg 0.00000 0.49232 0.29905 1.00000
  Hg2 Hg 0.00000 0.16210 0.12407 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.83790 0.87593 1.00000
  Hg5 Hg 0.00000 0.50768 0.70095 1.00000
  Pb1 Pb 0.50000 0.73634 0.51019 1.00000
  Pb2 Pb 0.50000 0.20466 0.83864 1.00000
  Pb3 Pb 0.50000 0.26366 0.48981 1.00000
  Pb4 Pb 0.50000 0.79534 0.16136 1.00000
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