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Ag5Au2

Alexandria ALEX

Alex-ID: agm009692128 · Space group: C2/m (#12)

Basic Information

Formula
Ag5Au2
Alex-ID
agm009692128
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.67
ų
Cell a
5.0664
Å
Cell b
5.0664
Å
Cell c
6.5130
Å
α angle
82.71
°
β angle
82.71
°
γ angle
49.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Au2
Ag
5.00 · 71.4%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.0212
eV/atom
Corrected total energy
-20.9592
eV
Raw total energy
-20.9592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_524_spg12

Decomposition

Ag7Au2 Ag2Au

Computed at

2024-03-02 20:47:08.256453

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: agm009692128).

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 agm009692128
data_agm009692128
_cell_length_a     5.06643
_cell_length_b     5.06643
_cell_length_c     6.51300
_cell_angle_alpha  82.70787
_cell_angle_beta   82.70787
_cell_angle_gamma  49.38961
_cell_volume       125.67086
_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
  Ag1 Ag 0.57321 0.57321 0.28521 1.00000
  Ag2 Ag 0.42679 0.42679 0.71479 1.00000
  Ag3 Ag 0.28680 0.28680 0.14345 1.00000
  Ag4 Ag 0.00000 0.00000 0.00000 1.00000
  Ag5 Ag 0.71320 0.71320 0.85655 1.00000
  Au1 Au 0.14161 0.14161 0.57295 1.00000
  Au2 Au 0.85839 0.85839 0.42705 1.00000
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