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Ag2O

Alexandria ALEX

Alex-ID: agm070905152 · Space group: P4_332 (#212)

Basic Information

Formula
Ag2O
Alex-ID
agm070905152
Elements
2
Sites
36
Space group
P4_332 (#212)
Crystal system
cubic
Volume
831.36
ų
Cell a
9.4029
Å
Cell b
9.4029
Å
Cell c
9.4029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2O
Ag
24.00 · 66.7%
O
12.00 · 33.3%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
-0.0660
eV/atom
Corrected total energy
-130.3051
eV
Raw total energy
-121.8776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8395_spg212

Decomposition

Ag2O

Computed at

2024-08-07 05:36:11.623956

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: agm070905152).

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 agm070905152
data_agm070905152
_cell_length_a     9.40292
_cell_length_b     9.40292
_cell_length_c     9.40292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.35875
_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 0.64695 0.60997 0.31615 1.00000
  Ag2 Ag 0.85305 0.39003 0.81615 1.00000
  Ag3 Ag 0.35305 0.10997 0.18385 1.00000
  Ag4 Ag 0.14695 0.89003 0.68385 1.00000
  Ag5 Ag 0.31615 0.64695 0.60997 1.00000
  Ag6 Ag 0.81615 0.85305 0.39003 1.00000
  Ag7 Ag 0.18385 0.35305 0.10997 1.00000
  Ag8 Ag 0.68385 0.14695 0.89003 1.00000
  Ag9 Ag 0.60997 0.31615 0.64695 1.00000
  Ag10 Ag 0.39003 0.81615 0.85305 1.00000
  Ag11 Ag 0.10997 0.18385 0.35305 1.00000
  Ag12 Ag 0.89003 0.68385 0.14695 1.00000
  Ag13 Ag 0.85997 0.39695 0.43385 1.00000
  Ag14 Ag 0.64003 0.60305 0.93385 1.00000
  Ag15 Ag 0.35997 0.10305 0.56615 1.00000
  Ag16 Ag 0.14003 0.89695 0.06615 1.00000
  Ag17 Ag 0.89695 0.06615 0.14003 1.00000
  Ag18 Ag 0.10305 0.56615 0.35997 1.00000
  Ag19 Ag 0.60305 0.93385 0.64003 1.00000
  Ag20 Ag 0.39695 0.43385 0.85997 1.00000
  Ag21 Ag 0.56615 0.35997 0.10305 1.00000
  Ag22 Ag 0.06615 0.14003 0.89695 1.00000
  Ag23 Ag 0.43385 0.85997 0.39695 1.00000
  Ag24 Ag 0.93385 0.64003 0.60305 1.00000
  O1 O 0.12500 0.73336 0.51664 1.00000
  O2 O 0.37500 0.26664 0.01664 1.00000
  O3 O 0.87500 0.23336 0.98336 1.00000
  O4 O 0.62500 0.76664 0.48336 1.00000
  O5 O 0.51664 0.12500 0.73336 1.00000
  O6 O 0.01664 0.37500 0.26664 1.00000
  O7 O 0.98336 0.87500 0.23336 1.00000
  O8 O 0.48336 0.62500 0.76664 1.00000
  O9 O 0.73336 0.51664 0.12500 1.00000
  O10 O 0.26664 0.01664 0.37500 1.00000
  O11 O 0.23336 0.98336 0.87500 1.00000
  O12 O 0.76664 0.48336 0.62500 1.00000
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