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Ga6BiAu2

Alexandria ALEX

Alex-ID: agm097995263 · Space group: P1 (#1)

Basic Information

Formula
Ga6BiAu2
Alex-ID
agm097995263
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.09
ų
Cell a
4.7110
Å
Cell b
4.5865
Å
Cell c
9.3256
Å
α angle
94.74
°
β angle
94.81
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6BiAu2
Ga
6.00 · 66.7%
Bi
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-29.0659
eV
Raw total energy
-29.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_136_spg12

Decomposition

Ga5Au Ga2Au Bi

Computed at

2025-04-06 23:28:55

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: agm097995263).

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 agm097995263
data_agm097995263
_cell_length_a     4.71102
_cell_length_b     4.58648
_cell_length_c     9.32560
_cell_angle_alpha  94.73707
_cell_angle_beta   94.81221
_cell_angle_gamma  90.18709
_cell_volume       200.09130
_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 0.42244 0.34472 0.86633 1.00000
  Ga2 Ga 0.78257 0.41636 0.58016 1.00000
  Ga3 Ga 0.98884 0.98890 0.21595 1.00000
  Ga4 Ga 0.94481 0.63506 0.97115 1.00000
  Ga5 Ga 0.52134 0.92707 0.39330 1.00000
  Ga6 Ga 0.40418 0.80405 0.72727 1.00000
  Bi1 Bi 0.47842 0.40902 0.18310 1.00000
  Au1 Au 0.91039 0.08735 0.80768 1.00000
  Au2 Au 0.04701 0.88747 0.50504 1.00000
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