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Rb(H3N2)2

Alexandria ALEX

Alex-ID: agm003661907 · Space group: I-42m (#121)

Basic Information

Formula
Rb(H3N2)2
Alex-ID
agm003661907
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
125.44
ų
Cell a
5.4697
Å
Cell b
5.4697
Å
Cell c
5.4697
Å
α angle
113.73
°
β angle
107.39
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(H3N2)2
Rb
1.00 · 9.1%
H
6.00 · 54.5%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.8296
eV/atom
Formation energy
0.3153
eV/atom
Corrected total energy
-48.7477
eV
Raw total energy
-48.7477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2660
eV
DOS at Fermi level
0.6420
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

AB4C6_185_spg121

Decomposition

Rb3H12N5 H3N RbN3

Computed at

2022-04-08 11:30:13.680666

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: agm003661907).

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 agm003661907
data_agm003661907
_cell_length_a     5.46969
_cell_length_b     5.46969
_cell_length_c     5.46969
_cell_angle_alpha  113.72925
_cell_angle_beta   107.38509
_cell_angle_gamma  107.38509
_cell_volume       125.44393
_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 0.00000 1.00000
  H1 H 1.00000 0.79095 0.41857 1.00000
  H2 H 1.00000 0.41857 0.79095 1.00000
  H3 H 0.62763 0.20905 0.20905 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  H5 H 0.37237 0.58143 0.58143 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  N1 N 1.00000 0.35978 0.58697 1.00000
  N2 N 0.77280 0.41303 0.41303 1.00000
  N3 N 1.00000 0.58697 0.35978 1.00000
  N4 N 0.22720 0.64022 0.64022 1.00000
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