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RbAu(NO4)2

Alexandria ALEX

Alex-ID: agm004884874 · Space group: C2/m (#12)

Basic Information

Formula
RbAu(NO4)2
Alex-ID
agm004884874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.62
ų
Cell a
5.6547
Å
Cell b
5.6547
Å
Cell c
8.8048
Å
α angle
98.77
°
β angle
98.77
°
γ angle
45.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAu(NO4)2
Rb
1.00 · 8.3%
Au
1.00 · 8.3%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4015
eV/atom
Formation energy
-0.6290
eV/atom
Corrected total energy
-67.3630
eV
Raw total energy
-61.7447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1660
eV
DOS at Fermi level
0.6334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_876_spg12

Decomposition

RbNO4 RbAu(NO3)4 RbO12 Au2O3

Computed at

2023-01-01 22:25:44.886698

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: agm004884874).

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 agm004884874
data_agm004884874
_cell_length_a     5.65471
_cell_length_b     5.65471
_cell_length_c     8.80476
_cell_angle_alpha  98.76660
_cell_angle_beta   98.76660
_cell_angle_gamma  45.66917
_cell_volume       198.61699
_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 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  N1 N 0.65285 0.65285 0.23145 1.00000
  N2 N 0.34715 0.34715 0.76855 1.00000
  O1 O 0.73220 0.23804 0.80825 1.00000
  O2 O 0.71755 0.71755 0.12976 1.00000
  O3 O 0.68570 0.68570 0.37251 1.00000
  O4 O 0.31430 0.31430 0.62749 1.00000
  O5 O 0.28245 0.28245 0.87024 1.00000
  O6 O 0.23804 0.73220 0.80825 1.00000
  O7 O 0.76196 0.26780 0.19175 1.00000
  O8 O 0.26780 0.76196 0.19175 1.00000
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