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Ga7Bi3Au2

Alexandria ALEX

Alex-ID: agm024406045 · Space group: P-1 (#2)

Basic Information

Formula
Ga7Bi3Au2
Alex-ID
agm024406045
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.00
ų
Cell a
5.6455
Å
Cell b
6.8083
Å
Cell c
8.5865
Å
α angle
77.17
°
β angle
109.76
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga7Bi3Au2
Ga
7.00 · 58.3%
Bi
3.00 · 25.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-39.4008
eV
Raw total energy
-39.4008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
3.7399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ga5Au Ga2Au Bi

Computed at

2025-05-16 08:18:52

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: agm024406045).

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 agm024406045
data_agm024406045
_cell_length_a     5.64547
_cell_length_b     6.80833
_cell_length_c     8.58646
_cell_angle_alpha  77.17094
_cell_angle_beta   109.76388
_cell_angle_gamma  115.12693
_cell_volume       280.00393
_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 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.10065 0.48471 0.20518 1.00000
  Ga3 Ga 0.57784 0.47002 0.20488 1.00000
  Ga4 Ga 0.60899 0.93843 0.28302 1.00000
  Ga5 Ga 0.89935 0.51529 0.79482 1.00000
  Ga6 Ga 0.39101 0.06157 0.71698 1.00000
  Ga7 Ga 0.42216 0.52998 0.79512 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.10098 0.80333 0.40502 1.00000
  Bi3 Bi 0.89902 0.19667 0.59498 1.00000
  Au1 Au 0.36843 0.76355 0.97921 1.00000
  Au2 Au 0.63157 0.23645 0.02079 1.00000
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