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Rb3Pd(NO3)2

Alexandria ALEX

Alex-ID: agm004664310 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Pd(NO3)2
Alex-ID
agm004664310
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
234.91
ų
Cell a
5.8641
Å
Cell b
5.8641
Å
Cell c
7.8880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pd(NO3)2
Rb
3.00 · 25.0%
Pd
1.00 · 8.3%
N
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2666
eV/atom
Formation energy
-1.0830
eV/atom
Corrected total energy
-66.7454
eV
Raw total energy
-62.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

RbNO2 Rb4(PdO2)3 RbNO3 Pd

Computed at

2022-06-28 06:01:56.383619

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: agm004664310).

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 agm004664310
data_agm004664310
_cell_length_a     5.86408
_cell_length_b     5.86408
_cell_length_c     7.88805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.90928
_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 0.33333 0.66667 0.65513 1.00000
  Rb2 Rb 0.66667 0.33333 0.34487 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  N1 N 0.66667 0.33333 0.76858 1.00000
  N2 N 0.33333 0.66667 0.23142 1.00000
  O1 O 0.58838 0.79419 0.24304 1.00000
  O2 O 0.20581 0.41162 0.24304 1.00000
  O3 O 0.20581 0.79419 0.24304 1.00000
  O4 O 0.79419 0.58838 0.75696 1.00000
  O5 O 0.41162 0.20581 0.75696 1.00000
  O6 O 0.79419 0.20581 0.75696 1.00000
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