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Ga2Au9

Alexandria ALEX

Alex-ID: agm008150366 · Space group: Immm (#71)

Basic Information

Formula
Ga2Au9
Alex-ID
agm008150366
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.34
ų
Cell a
8.0105
Å
Cell b
8.0105
Å
Cell c
8.0105
Å
α angle
154.30
°
β angle
113.36
°
γ angle
72.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Au9
Ga
2.00 · 18.2%
Au
9.00 · 81.8%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.0644
eV/atom
Corrected total energy
-36.2630
eV
Raw total energy
-36.2630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_41_spg8

Decomposition

GaAu2 Au

Computed at

2024-05-11 07:48:16.336883

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: agm008150366).

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 agm008150366
data_agm008150366
_cell_length_a     8.01045
_cell_length_b     8.01045
_cell_length_c     8.01045
_cell_angle_alpha  154.29799
_cell_angle_beta   113.35532
_cell_angle_gamma  72.69286
_cell_volume       202.34101
_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 0.24511 0.50000 0.74511 1.00000
  Ga2 Ga 0.75489 0.50000 0.25489 1.00000
  Au1 Au 0.20457 0.70457 0.50000 1.00000
  Au2 Au 0.79543 0.29543 0.50000 1.00000
  Au3 Au 0.91323 0.15591 0.75732 1.00000
  Au4 Au 0.60142 0.84409 0.75732 1.00000
  Au5 Au 0.08677 0.84409 0.24268 1.00000
  Au6 Au 0.39858 0.15591 0.24268 1.00000
  Au7 Au 0.00000 0.00000 0.00000 1.00000
  Au8 Au 0.61306 0.61306 0.00000 1.00000
  Au9 Au 0.38694 0.38694 0.00000 1.00000
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