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AgNO3

Alexandria ALEX

Alex-ID: agm079148343 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
AgNO3
Alex-ID
agm079148343
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
281.07
ų
Cell a
6.5505
Å
Cell b
6.5505
Å
Cell c
6.5505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgNO3
Ag
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.7299
eV/atom
Corrected total energy
-117.3105
eV
Raw total energy
-108.8830
eV

Electronic Structure

Indirect band gap
2.3973
eV
Direct band gap
2.3998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_62_spg198

Decomposition

AgNO3

Computed at

2025-01-09 19:23:36

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: agm079148343).

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 agm079148343
data_agm079148343
_cell_length_a     6.55049
_cell_length_b     6.55049
_cell_length_c     6.55049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.07388
_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 0.72997 0.27003 0.77003 1.00000
  Ag2 Ag 0.77003 0.72997 0.27003 1.00000
  Ag3 Ag 0.22997 0.22997 0.22997 1.00000
  Ag4 Ag 0.27003 0.77003 0.72997 1.00000
  N1 N 0.73277 0.23277 0.26723 1.00000
  N2 N 0.76723 0.76723 0.76723 1.00000
  N3 N 0.23277 0.26723 0.73277 1.00000
  N4 N 0.26723 0.73277 0.23277 1.00000
  O1 O 0.59192 0.24293 0.13347 1.00000
  O2 O 0.90808 0.75707 0.63347 1.00000
  O3 O 0.09192 0.25707 0.86653 1.00000
  O4 O 0.40808 0.74293 0.36653 1.00000
  O5 O 0.13347 0.59192 0.24293 1.00000
  O6 O 0.63347 0.90808 0.75707 1.00000
  O7 O 0.86653 0.09192 0.25707 1.00000
  O8 O 0.36653 0.40808 0.74293 1.00000
  O9 O 0.24293 0.13347 0.59192 1.00000
  O10 O 0.75707 0.63347 0.90808 1.00000
  O11 O 0.25707 0.86653 0.09192 1.00000
  O12 O 0.74293 0.36653 0.40808 1.00000
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