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Rb2SiH3

Alexandria ALEX

Alex-ID: agm005869697 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2SiH3
Alex-ID
agm005869697
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
374.24
ų
Cell a
6.7630
Å
Cell b
6.7630
Å
Cell c
9.5879
Å
α angle
112.29
°
β angle
112.29
°
γ angle
85.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SiH3
Rb
4.00 · 33.3%
Si
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
0.0518
eV/atom
Corrected total energy
-33.5331
eV
Raw total energy
-33.5331
eV

Electronic Structure

Indirect band gap
0.1050
eV
Direct band gap
0.3602
eV
DOS at Fermi level
1.7042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1273_spg69

Decomposition

RbSi Rb2SiH6 RbH

Computed at

2023-07-09 23:56:45.415815

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: agm005869697).

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 agm005869697
data_agm005869697
_cell_length_a     6.76304
_cell_length_b     6.76304
_cell_length_c     9.58791
_cell_angle_alpha  112.29123
_cell_angle_beta   112.29123
_cell_angle_gamma  85.66993
_cell_volume       374.24278
_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 0.75000 0.50000 1.00000
  Rb2 Rb 0.76387 0.76387 1.00000 1.00000
  Rb3 Rb 0.75000 0.25000 0.50000 1.00000
  Rb4 Rb 0.23613 0.23613 0.00000 1.00000
  Si1 Si 0.32919 0.32919 0.65839 1.00000
  Si2 Si 0.67080 0.67080 0.34161 1.00000
  H1 H 0.51708 0.23198 0.74907 1.00000
  H2 H 0.76802 0.48292 0.25093 1.00000
  H3 H 0.48292 0.76802 0.25093 1.00000
  H4 H 0.23198 0.51708 0.74907 1.00000
  H5 H 0.76303 0.76303 0.52606 1.00000
  H6 H 0.23697 0.23697 0.47394 1.00000
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