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AgO

Alexandria ALEX

Alex-ID: agm004460486 · Space group: I-43m (#217)

Basic Information

Formula
AgO
Alex-ID
agm004460486
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
323.84
ų
Cell a
6.8672
Å
Cell b
6.8672
Å
Cell c
6.8672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgO
Ag
8.00 · 50.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3669
eV/atom
Formation energy
-0.0738
eV/atom
Corrected total energy
-63.6561
eV
Raw total energy
-58.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8190
Total magnetisation
6.4233
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

AgO

Computed at

2022-05-30 10:39:18.628457

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: agm004460486).

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 agm004460486
data_agm004460486
_cell_length_a     6.86716
_cell_length_b     6.86716
_cell_length_c     6.86716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.84027
_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 0.32304 0.32304 0.32304 1.00000
  Ag2 Ag 0.32304 0.67696 0.67696 1.00000
  Ag3 Ag 0.67696 0.32304 0.67696 1.00000
  Ag4 Ag 0.67696 0.67696 0.32304 1.00000
  Ag5 Ag 0.82304 0.82304 0.82304 1.00000
  Ag6 Ag 0.82304 0.17696 0.17696 1.00000
  Ag7 Ag 0.17696 0.82304 0.17696 1.00000
  Ag8 Ag 0.17696 0.17696 0.82304 1.00000
  O1 O 0.15005 0.15005 0.15005 1.00000
  O2 O 0.15005 0.84995 0.84995 1.00000
  O3 O 0.84995 0.15005 0.84995 1.00000
  O4 O 0.84995 0.84995 0.15005 1.00000
  O5 O 0.65005 0.65005 0.65005 1.00000
  O6 O 0.65005 0.34995 0.34995 1.00000
  O7 O 0.34995 0.65005 0.34995 1.00000
  O8 O 0.34995 0.34995 0.65005 1.00000
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