Navigation

HEAS Data Platform · Materials Science Database

Ag(H3O2)2

Alexandria ALEX

Alex-ID: agm003661341 · Space group: I-42m (#121)

Basic Information

Formula
Ag(H3O2)2
Alex-ID
agm003661341
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
97.26
ų
Cell a
5.0538
Å
Cell b
5.0538
Å
Cell c
5.0538
Å
α angle
99.73
°
β angle
114.55
°
γ angle
114.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(H3O2)2
Ag
1.00 · 9.1%
H
6.00 · 54.5%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.7043
eV/atom
Formation energy
-0.5070
eV/atom
Corrected total energy
-47.6996
eV
Raw total energy
-44.8905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
2.3577
Total magnetisation
0.2405
μB

Additional Information

Prototype ID

AB4C6_186_spg121

Decomposition

H2O AgO

Computed at

2022-04-08 11:29:25.472163

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: agm003661341).

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 agm003661341
data_agm003661341
_cell_length_a     5.05379
_cell_length_b     5.05379
_cell_length_c     5.05379
_cell_angle_alpha  99.72668
_cell_angle_beta   114.55244
_cell_angle_gamma  114.55244
_cell_volume       97.26239
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 1.00000 0.22097 0.58516 1.00000
  H2 H 1.00000 0.58516 0.22097 1.00000
  H3 H 0.36420 0.77903 0.77903 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  H5 H 0.63580 0.41484 0.41484 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.30392 0.77488 1.00000
  O2 O 0.52905 0.22512 0.22512 1.00000
  O3 O 0.00000 0.77488 0.30392 1.00000
  O4 O 0.47095 0.69608 0.69608 1.00000
Get direct link