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RbSiH6Pd

Alexandria ALEX

Alex-ID: agm007666196 · Space group: P1 (#1)

Basic Information

Formula
RbSiH6Pd
Alex-ID
agm007666196
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.04
ų
Cell a
5.7835
Å
Cell b
3.8333
Å
Cell c
7.5472
Å
α angle
73.36
°
β angle
68.62
°
γ angle
48.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSiH6Pd
Rb
1.00 · 11.1%
Si
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.1216
eV/atom
Corrected total energy
-32.1161
eV
Raw total energy
-32.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_162_spg1

Decomposition

Rb2H6Pd Rb2SiH6 SiH20 SiPd2

Computed at

2024-02-08 20:06:06

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: agm007666196).

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 agm007666196
data_agm007666196
_cell_length_a     5.78352
_cell_length_b     3.83330
_cell_length_c     7.54717
_cell_angle_alpha  73.36298
_cell_angle_beta   68.62311
_cell_angle_gamma  48.83276
_cell_volume       117.03510
_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 0.64382 0.73183 0.28787 1.00000
  Si1 Si 0.11640 0.31363 0.72471 1.00000
  H1 H 0.36345 0.72519 0.76541 1.00000
  H2 H 0.83667 0.77553 0.80502 1.00000
  H3 H 0.36641 0.35384 0.59310 1.00000
  H4 H 0.16239 0.74961 0.23757 1.00000
  H5 H 0.00140 0.27533 0.58530 1.00000
  H6 H 0.25737 0.28866 0.00317 1.00000
  Pd1 Pd 0.25183 0.78657 0.99781 1.00000
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