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Rb3Cd(NO2)3

Alexandria ALEX

Alex-ID: agm005247109 · Space group: P1 (#1)

Basic Information

Formula
Rb3Cd(NO2)3
Alex-ID
agm005247109
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.29
ų
Cell a
5.6268
Å
Cell b
7.5337
Å
Cell c
9.4783
Å
α angle
113.87
°
β angle
118.81
°
γ angle
102.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Cd(NO2)3
Rb
3.00 · 23.1%
Cd
1.00 · 7.7%
N
3.00 · 23.1%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-1.1276
eV/atom
Corrected total energy
-72.0923
eV
Raw total energy
-67.8785
eV

Electronic Structure

Indirect band gap
1.8791
eV
Direct band gap
1.8813
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D6_32_spg1

Decomposition

Rb2Cd2O3 RbN6 RbNO2 CdO

Computed at

2023-05-06 18:16:48.562329

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: agm005247109).

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 agm005247109
data_agm005247109
_cell_length_a     5.62678
_cell_length_b     7.53366
_cell_length_c     9.47827
_cell_angle_alpha  113.86919
_cell_angle_beta   118.80637
_cell_angle_gamma  102.74049
_cell_volume       275.28711
_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 0.39290 0.59033 0.48108 1.00000
  Rb2 Rb 0.95869 0.34774 0.86346 1.00000
  Rb3 Rb 0.33734 0.01635 0.85297 1.00000
  Cd1 Cd 0.01016 0.92352 0.09034 1.00000
  N1 N 0.77169 0.61423 0.15355 1.00000
  N2 N 0.61539 0.15723 0.32783 1.00000
  N3 N 0.67587 0.58467 0.24746 1.00000
  O1 O 0.07051 0.77169 0.24999 1.00000
  O2 O 0.84567 0.97885 0.88060 1.00000
  O3 O 0.77774 0.14642 0.27049 1.00000
  O4 O 0.57002 0.49072 0.95536 1.00000
  O5 O 0.75931 0.31286 0.50874 1.00000
  O6 O 0.88932 0.71616 0.44351 1.00000
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