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AgAu5

Alexandria ALEX

Alex-ID: agm003298640 · Space group: P-6m2 (#187)

Basic Information

Formula
AgAu5
Alex-ID
agm003298640
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
108.48
ų
Cell a
2.9449
Å
Cell b
2.9449
Å
Cell c
14.4440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAu5
Ag
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-19.1868
eV
Raw total energy
-19.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_18_spg187

Decomposition

AgAu AgAu6

Computed at

2022-01-17 13:26:57.391587

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: agm003298640).

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 agm003298640
data_agm003298640
_cell_length_a     2.94489
_cell_length_b     2.94489
_cell_length_c     14.44402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.48194
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.83509 1.00000
  Au2 Au 0.00000 0.00000 0.66720 1.00000
  Au3 Au 0.66667 0.33333 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.33280 1.00000
  Au5 Au 0.66667 0.33333 0.16491 1.00000
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