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RbAg(NO3)2

Alexandria ALEX

Alex-ID: agm017013883 · Space group: P-1 (#2)

Basic Information

Formula
RbAg(NO3)2
Alex-ID
agm017013883
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
357.84
ų
Cell a
5.6480
Å
Cell b
6.7579
Å
Cell c
9.8223
Å
α angle
95.37
°
β angle
93.39
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg(NO3)2
Rb
2.00 · 10.0%
Ag
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.1223
eV/atom
Corrected total energy
-121.3915
eV
Raw total energy
-112.9640
eV

Electronic Structure

Indirect band gap
2.3650
eV
Direct band gap
2.3716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_563_spg15

Decomposition

RbAg(NO3)2

Computed at

2025-01-02 19:57:51

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: agm017013883).

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 agm017013883
data_agm017013883
_cell_length_a     5.64795
_cell_length_b     6.75785
_cell_length_c     9.82229
_cell_angle_alpha  95.36512
_cell_angle_beta   93.38888
_cell_angle_gamma  105.75222
_cell_volume       357.83809
_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
  Rb1 Rb 0.52375 0.28568 0.16682 1.00000
  Rb2 Rb 0.47625 0.71432 0.83318 1.00000
  Ag1 Ag 0.94330 0.22542 0.62737 1.00000
  Ag2 Ag 0.05670 0.77458 0.37263 1.00000
  N1 N 0.04755 0.75857 0.06246 1.00000
  N2 N 0.55728 0.75247 0.48845 1.00000
  N3 N 0.95245 0.24143 0.93754 1.00000
  N4 N 0.44272 0.24753 0.51155 1.00000
  O1 O 0.63486 0.21866 0.45838 1.00000
  O2 O 0.02138 0.27718 0.06420 1.00000
  O3 O 0.36514 0.78134 0.54162 1.00000
  O4 O 0.97862 0.72282 0.93580 1.00000
  O5 O 0.23616 0.18793 0.43865 1.00000
  O6 O 0.72827 0.16200 0.89518 1.00000
  O7 O 0.76384 0.81207 0.56135 1.00000
  O8 O 0.27173 0.83800 0.10482 1.00000
  O9 O 0.45829 0.33148 0.63228 1.00000
  O10 O 0.11555 0.28817 0.85074 1.00000
  O11 O 0.54171 0.66852 0.36772 1.00000
  O12 O 0.88445 0.71183 0.14926 1.00000
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