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Rb(HN)2

Alexandria ALEX

Alex-ID: agm003399360 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb(HN)2
Alex-ID
agm003399360
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
110.18
ų
Cell a
2.7273
Å
Cell b
5.1194
Å
Cell c
8.8520
Å
α angle
63.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(HN)2
Rb
2.00 · 20.0%
H
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9854
eV/atom
Formation energy
0.4908
eV/atom
Corrected total energy
-41.7959
eV
Raw total energy
-41.7959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
4.0030
Total magnetisation
-0.0593
μB

Additional Information

Prototype ID

AB2C2_1700_spg11

Decomposition

Rb3H12N5 RbH2N RbN3

Computed at

2022-02-10 18:10:43.107229

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: agm003399360).

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 agm003399360
data_agm003399360
_cell_length_a     2.72734
_cell_length_b     5.11941
_cell_length_c     8.85200
_cell_angle_alpha  63.05907
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.18188
_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 0.25000 0.82246 0.27379 1.00000
  Rb2 Rb 0.75000 0.17754 0.72621 1.00000
  H1 H 0.25000 0.59805 0.83934 1.00000
  H2 H 0.75000 0.40195 0.16066 1.00000
  H3 H 0.25000 0.22451 0.39596 1.00000
  H4 H 0.75000 0.77549 0.60404 1.00000
  N1 N 0.25000 0.79298 0.60846 1.00000
  N2 N 0.75000 0.20702 0.39154 1.00000
  N3 N 0.25000 0.44404 0.97070 1.00000
  N4 N 0.75000 0.55596 0.02930 1.00000
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