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Ga2Ag2Au7

Alexandria ALEX

Alex-ID: agm005569887 · Space group: Immm (#71)

Basic Information

Formula
Ga2Ag2Au7
Alex-ID
agm005569887
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.27
ų
Cell a
3.6749
Å
Cell b
7.8423
Å
Cell c
7.8423
Å
α angle
67.92
°
β angle
76.74
°
γ angle
76.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag2Au7
Ga
2.00 · 18.2%
Ag
2.00 · 18.2%
Au
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.0908
eV/atom
Corrected total energy
-35.7015
eV
Raw total energy
-35.7015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_239_spg71

Decomposition

GaAu2 AgAu AgAu6

Computed at

2023-06-06 10:57:04.231895

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: agm005569887).

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 agm005569887
data_agm005569887
_cell_length_a     3.67488
_cell_length_b     7.84230
_cell_length_c     7.84230
_cell_angle_alpha  67.92013
_cell_angle_beta   76.74101
_cell_angle_gamma  76.74100
_cell_volume       201.26936
_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 0.75498 0.24502 1.00000
  Ga2 Ga 0.50000 0.24502 0.75498 1.00000
  Ag1 Ag 0.68893 0.80860 0.80860 1.00000
  Ag2 Ag 0.31107 0.19140 0.19140 1.00000
  Au1 Au 0.15637 0.09141 0.59283 1.00000
  Au2 Au 0.84363 0.40717 0.90859 1.00000
  Au3 Au 0.84363 0.90859 0.40717 1.00000
  Au4 Au 0.15637 0.59283 0.09141 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
  Au6 Au 0.61977 0.37937 0.37937 1.00000
  Au7 Au 0.38023 0.62063 0.62063 1.00000
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