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Rb8Si6H

Alexandria ALEX

Alex-ID: agm072975413 · Space group: R-3 (#148)

Basic Information

Formula
Rb8Si6H
Alex-ID
agm072975413
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
671.23
ų
Cell a
8.7744
Å
Cell b
8.7744
Å
Cell c
8.7744
Å
α angle
93.66
°
β angle
93.66
°
γ angle
93.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Si6H
Rb
8.00 · 53.3%
Si
6.00 · 40.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
0.1044
eV/atom
Corrected total energy
-41.9520
eV
Raw total energy
-41.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3294
Total magnetisation
1.4893
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

RbSi Rb RbH

Computed at

2024-10-06 12:11:22.877170

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: agm072975413).

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 agm072975413
data_agm072975413
_cell_length_a     8.77439
_cell_length_b     8.77439
_cell_length_c     8.77439
_cell_angle_alpha  93.65502
_cell_angle_beta   93.65502
_cell_angle_gamma  93.65502
_cell_volume       671.23193
_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 0.80519 0.80519 0.80519 1.00000
  Rb2 Rb 0.19481 0.19481 0.19481 1.00000
  Rb3 Rb 0.92183 0.30310 0.64731 1.00000
  Rb4 Rb 0.30310 0.64731 0.92183 1.00000
  Rb5 Rb 0.64731 0.92183 0.30310 1.00000
  Rb6 Rb 0.07817 0.69690 0.35269 1.00000
  Rb7 Rb 0.69690 0.35269 0.07817 1.00000
  Rb8 Rb 0.35269 0.07817 0.69690 1.00000
  Si1 Si 0.44170 0.69203 0.55294 1.00000
  Si2 Si 0.69203 0.55294 0.44170 1.00000
  Si3 Si 0.55294 0.44170 0.69203 1.00000
  Si4 Si 0.55830 0.30797 0.44706 1.00000
  Si5 Si 0.30797 0.44706 0.55830 1.00000
  Si6 Si 0.44706 0.55830 0.30797 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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