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Ga8Pb6Au

Alexandria ALEX

Alex-ID: agm072238951 · Space group: R-3 (#148)

Basic Information

Formula
Ga8Pb6Au
Alex-ID
agm072238951
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
380.92
ų
Cell a
7.5268
Å
Cell b
7.5268
Å
Cell c
7.5268
Å
α angle
73.22
°
β angle
73.22
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Pb6Au
Ga
8.00 · 53.3%
Pb
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-49.0103
eV
Raw total energy
-49.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_366_spg148

Decomposition

Ga5Au Ga Pb

Computed at

2024-10-06 05:38:32.923285

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: agm072238951).

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 agm072238951
data_agm072238951
_cell_length_a     7.52679
_cell_length_b     7.52679
_cell_length_c     7.52679
_cell_angle_alpha  73.21679
_cell_angle_beta   73.21679
_cell_angle_gamma  73.21679
_cell_volume       380.92221
_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 0.84172 0.84172 0.84172 1.00000
  Ga2 Ga 0.15828 0.15828 0.15828 1.00000
  Ga3 Ga 0.16023 0.61339 0.70579 1.00000
  Ga4 Ga 0.61339 0.70579 0.16023 1.00000
  Ga5 Ga 0.70579 0.16023 0.61339 1.00000
  Ga6 Ga 0.83977 0.38661 0.29421 1.00000
  Ga7 Ga 0.38661 0.29421 0.83977 1.00000
  Ga8 Ga 0.29421 0.83977 0.38661 1.00000
  Pb1 Pb 0.87211 0.74290 0.42674 1.00000
  Pb2 Pb 0.74290 0.42674 0.87211 1.00000
  Pb3 Pb 0.42674 0.87211 0.74290 1.00000
  Pb4 Pb 0.12789 0.25710 0.57326 1.00000
  Pb5 Pb 0.25710 0.57326 0.12789 1.00000
  Pb6 Pb 0.57326 0.12789 0.25710 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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