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Ga2(AgAu)5

Alexandria ALEX

Alex-ID: agm005651636 · Space group: C2/m (#12)

Basic Information

Formula
Ga2(AgAu)5
Alex-ID
agm005651636
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.70
ų
Cell a
4.7423
Å
Cell b
5.2416
Å
Cell c
10.0578
Å
α angle
77.07
°
β angle
76.36
°
γ angle
63.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2(AgAu)5
Ga
2.00 · 16.7%
Ag
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.0618
eV/atom
Corrected total energy
-37.4430
eV
Raw total energy
-37.4430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0635
eV
DOS at Fermi level
3.3373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

AgAu Ag2Au GaAu

Computed at

2023-06-18 23:15:13.649355

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: agm005651636).

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 agm005651636
data_agm005651636
_cell_length_a     4.74227
_cell_length_b     5.24165
_cell_length_c     10.05784
_cell_angle_alpha  77.07392
_cell_angle_beta   76.36422
_cell_angle_gamma  63.10451
_cell_volume       214.69821
_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 0.91108 0.43538 0.74246 1.00000
  Ga2 Ga 0.08892 0.56462 0.25754 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.32862 0.32836 0.01440 1.00000
  Ag3 Ag 0.41259 0.91848 0.25634 1.00000
  Ag4 Ag 0.58741 0.08152 0.74366 1.00000
  Ag5 Ag 0.67138 0.67164 0.98560 1.00000
  Au1 Au 0.84270 0.84174 0.47286 1.00000
  Au2 Au 0.26432 0.70853 0.76283 1.00000
  Au3 Au 0.73568 0.29147 0.23717 1.00000
  Au4 Au 0.15730 0.15826 0.52714 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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