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Ag2Au

Alexandria ALEX

Alex-ID: agm010215162 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Au
Alex-ID
agm010215162
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.75
ų
Cell a
4.9713
Å
Cell b
4.9713
Å
Cell c
8.0789
Å
α angle
84.59
°
β angle
84.59
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Au
Ag
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-17.9113
eV
Raw total energy
-17.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
1.4219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2342_spg36

Decomposition

Ag2Au

Computed at

2024-05-06 12:39:56.072373

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: agm010215162).

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 agm010215162
data_agm010215162
_cell_length_a     4.97130
_cell_length_b     4.97130
_cell_length_c     8.07891
_cell_angle_alpha  84.59251
_cell_angle_beta   84.59251
_cell_angle_gamma  33.53084
_cell_volume       109.75421
_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 0.37200 0.37200 0.91776 1.00000
  Ag2 Ag 0.62800 0.62800 0.08224 1.00000
  Ag3 Ag 0.85938 0.85938 0.59428 1.00000
  Ag4 Ag 0.14062 0.14062 0.40572 1.00000
  Au1 Au 0.88499 0.88499 0.24089 1.00000
  Au2 Au 0.11501 0.11501 0.75911 1.00000
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