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Rb5H6Pd

Alexandria ALEX

Alex-ID: agm003676718 · Space group: C2/m (#12)

Basic Information

Formula
Rb5H6Pd
Alex-ID
agm003676718
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.05
ų
Cell a
6.8779
Å
Cell b
7.0180
Å
Cell c
7.0874
Å
α angle
60.32
°
β angle
81.62
°
γ angle
72.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5H6Pd
Rb
5.00 · 41.7%
H
6.00 · 50.0%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-30.1458
eV
Raw total energy
-30.1458
eV

Electronic Structure

Indirect band gap
0.0155
eV
Direct band gap
0.1922
eV
DOS at Fermi level
2.7994
Total magnetisation
0.9252
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

RbH Rb2H4Pd Rb

Computed at

2022-04-09 21:37:07.177186

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: agm003676718).

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 agm003676718
data_agm003676718
_cell_length_a     6.87788
_cell_length_b     7.01804
_cell_length_c     7.08744
_cell_angle_alpha  60.32341
_cell_angle_beta   81.61512
_cell_angle_gamma  72.87075
_cell_volume       284.04864
_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 0.50000 0.15599 0.68801 1.00000
  Rb2 Rb 1.00000 0.31562 0.36875 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.68438 0.63125 1.00000
  Rb5 Rb 0.50000 0.84401 0.31199 1.00000
  H1 H 0.72758 0.10186 0.33753 1.00000
  H2 H 0.27242 0.56061 0.33753 1.00000
  H3 H 0.14824 0.15988 0.00000 1.00000
  H4 H 0.85176 0.84012 1.00000 1.00000
  H5 H 0.72758 0.43939 0.66247 1.00000
  H6 H 0.27242 0.89814 0.66247 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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