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Ag5NO6

Alexandria ALEX

Alex-ID: agm003675331 · Space group: C2/m (#12)

Basic Information

Formula
Ag5NO6
Alex-ID
agm003675331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.70
ų
Cell a
5.0573
Å
Cell b
5.8004
Å
Cell c
6.6899
Å
α angle
64.31
°
β angle
86.14
°
γ angle
81.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5NO6
Ag
5.00 · 41.7%
N
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3275
eV/atom
Formation energy
-0.2140
eV/atom
Corrected total energy
-54.5263
eV
Raw total energy
-50.3126
eV

Electronic Structure

Indirect band gap
0.4688
eV
Direct band gap
0.5847
eV
DOS at Fermi level
-0.4204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_64_spg12

Decomposition

Ag2O AgNO3 AgO

Computed at

2022-04-10 01:08:42.533025

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: agm003675331).

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 agm003675331
data_agm003675331
_cell_length_a     5.05733
_cell_length_b     5.80040
_cell_length_c     6.68990
_cell_angle_alpha  64.30887
_cell_angle_beta   86.13909
_cell_angle_gamma  81.06461
_cell_volume       174.69910
_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 0.50000 0.20310 0.59379 1.00000
  Ag2 Ag 0.00000 0.33686 0.32628 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 1.00000 0.66314 0.67372 1.00000
  Ag5 Ag 0.50000 0.79690 0.40621 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70032 0.16817 0.24890 1.00000
  O2 O 0.29968 0.58294 0.24890 1.00000
  O3 O 0.17316 0.11070 1.00000 1.00000
  O4 O 0.82684 0.88930 0.00000 1.00000
  O5 O 0.70032 0.41706 0.75110 1.00000
  O6 O 0.29968 0.83183 0.75110 1.00000
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