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AgAu9

Alexandria ALEX

Alex-ID: agm059836638 · Space group: Pmmm (#47)

Basic Information

Formula
AgAu9
Alex-ID
agm059836638
Elements
2
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.27
ų
Cell a
2.9282
Å
Cell b
4.1425
Å
Cell c
14.8616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAu9
Ag
1.00 · 10.0%
Au
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.0091
eV/atom
Corrected total energy
-32.4390
eV
Raw total energy
-32.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.6133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_99_spg47

Decomposition

AgAu6 Au

Computed at

2024-10-26 08:17:00.929868

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: agm059836638).

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 agm059836638
data_agm059836638
_cell_length_a     2.92815
_cell_length_b     4.14254
_cell_length_c     14.86164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.27134
_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 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.69941 1.00000
  Au2 Au 0.50000 0.00000 0.89988 1.00000
  Au3 Au 0.50000 0.00000 0.10012 1.00000
  Au4 Au 0.50000 0.00000 0.30059 1.00000
  Au5 Au 0.00000 0.50000 0.59909 1.00000
  Au6 Au 0.00000 0.50000 0.79962 1.00000
  Au7 Au 0.00000 0.50000 0.00000 1.00000
  Au8 Au 0.00000 0.50000 0.20038 1.00000
  Au9 Au 0.00000 0.50000 0.40091 1.00000
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