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Rb2H5N2

Alexandria ALEX

Alex-ID: agm007371265 · Space group: P-1 (#2)

Basic Information

Formula
Rb2H5N2
Alex-ID
agm007371265
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.88
ų
Cell a
19.9969
Å
Cell b
4.3484
Å
Cell c
7.2247
Å
α angle
30.98
°
β angle
104.26
°
γ angle
76.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H5N2
Rb
2.00 · 22.2%
H
5.00 · 55.6%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-0.2629
eV/atom
Corrected total energy
-36.4044
eV
Raw total energy
-36.4044
eV

Electronic Structure

Indirect band gap
1.0182
eV
Direct band gap
1.1670
eV
DOS at Fermi level
-0.0190
Total magnetisation
0.9679
μB

Additional Information

Prototype ID

A2B2C5_1032_spg12

Decomposition

RbH2N Rb3H12N5 RbH

Computed at

2024-02-10 16:20:29

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: agm007371265).

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 agm007371265
data_agm007371265
_cell_length_a     19.99695
_cell_length_b     4.34841
_cell_length_c     7.22472
_cell_angle_alpha  30.98274
_cell_angle_beta   104.26328
_cell_angle_gamma  76.83210
_cell_volume       148.88321
_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 0.18741 0.56274 0.53323 1.00000
  Rb2 Rb 0.81259 0.43726 0.46677 1.00000
  H1 H 0.44651 0.29389 0.60752 1.00000
  H2 H 0.55349 0.70611 0.39248 1.00000
  H3 H 0.57137 0.26813 0.82868 1.00000
  H4 H 0.42863 0.73187 0.17132 1.00000
  H5 H 0.00000 0.00000 1.00000 1.00000
  N1 N 0.38213 0.09031 0.08454 1.00000
  N2 N 0.61787 0.90969 0.91546 1.00000
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