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Ag(AuO2)2

Alexandria ALEX

Alex-ID: agm003449663 · Space group: I4_1/a (#88)

Basic Information

Formula
Ag(AuO2)2
Alex-ID
agm003449663
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
191.90
ų
Cell a
5.9641
Å
Cell b
5.9641
Å
Cell c
6.8477
Å
α angle
115.82
°
β angle
115.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(AuO2)2
Ag
2.00 · 14.3%
Au
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4754
eV/atom
Corrected total energy
-65.1335
eV
Raw total energy
-59.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
5.2274
Total magnetisation
1.7442
μB

Additional Information

Prototype ID

AB2C4_124_spg88

Decomposition

Ag(AuO2)2

Computed at

2022-02-18 09:23:01.797135

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: agm003449663).

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 agm003449663
data_agm003449663
_cell_length_a     5.96408
_cell_length_b     5.96408
_cell_length_c     6.84770
_cell_angle_alpha  115.81588
_cell_angle_beta   115.81588
_cell_angle_gamma  90.00000
_cell_volume       191.90116
_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 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.12500 0.87500 0.75000 1.00000
  Au2 Au 0.62500 0.87500 0.75000 1.00000
  Au3 Au 0.12500 0.87500 0.25000 1.00000
  Au4 Au 0.12500 0.37500 0.25000 1.00000
  O1 O 0.92969 0.90967 0.43881 1.00000
  O2 O 0.09033 0.49088 0.56119 1.00000
  O3 O 0.47086 0.07031 0.56119 1.00000
  O4 O 0.74088 0.22086 0.06119 1.00000
  O5 O 0.77914 0.67969 0.93881 1.00000
  O6 O 0.15967 0.25912 0.93881 1.00000
  O7 O 0.50912 0.52914 0.43881 1.00000
  O8 O 0.32031 0.84033 0.06119 1.00000
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