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Rb2Si(H2N)6

Alexandria ALEX

Alex-ID: agm006701792 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Rb2Si(H2N)6
Alex-ID
agm006701792
Elements
4
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
232.24
ų
Cell a
6.7676
Å
Cell b
6.7676
Å
Cell c
5.8552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Si(H2N)6
Rb
2.00 · 9.5%
Si
1.00 · 4.8%
H
12.00 · 57.1%
N
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.5812
eV/atom
Corrected total energy
-106.1552
eV
Raw total energy
-106.1552
eV

Electronic Structure

Indirect band gap
2.6768
eV
Direct band gap
2.7247
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12_24_spg147

Decomposition

Rb3H12N5 Rb3Si6H6N11 H3N

Computed at

2024-08-13 22:47:35.150065

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: agm006701792).

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 agm006701792
data_agm006701792
_cell_length_a     6.76757
_cell_length_b     6.76757
_cell_length_c     5.85523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.24167
_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 0.66667 0.33333 0.82875 1.00000
  Rb2 Rb 0.33333 0.66667 0.17125 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24933 0.36891 0.80091 1.00000
  H2 H 0.11958 0.75067 0.80091 1.00000
  H3 H 0.63109 0.88042 0.80091 1.00000
  H4 H 0.75067 0.63109 0.19909 1.00000
  H5 H 0.88042 0.24933 0.19909 1.00000
  H6 H 0.36891 0.11958 0.19909 1.00000
  H7 H 0.02269 0.21512 0.64869 1.00000
  H8 H 0.19243 0.97731 0.64869 1.00000
  H9 H 0.78488 0.80757 0.64869 1.00000
  H10 H 0.97731 0.78488 0.35131 1.00000
  H11 H 0.80757 0.02269 0.35131 1.00000
  H12 H 0.21512 0.19243 0.35131 1.00000
  N1 N 0.07622 0.26418 0.81335 1.00000
  N2 N 0.18796 0.92378 0.81335 1.00000
  N3 N 0.73582 0.81204 0.81335 1.00000
  N4 N 0.92378 0.73582 0.18665 1.00000
  N5 N 0.81204 0.07622 0.18665 1.00000
  N6 N 0.26418 0.18796 0.18665 1.00000
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