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Rb8H8Pd3

Alexandria ALEX

Alex-ID: agm006367285 · Space group: C2/m (#12)

Basic Information

Formula
Rb8H8Pd3
Alex-ID
agm006367285
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.22
ų
Cell a
10.9749
Å
Cell b
10.9749
Å
Cell c
8.3948
Å
α angle
71.74
°
β angle
71.74
°
γ angle
30.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8H8Pd3
Rb
8.00 · 42.1%
H
8.00 · 42.1%
Pd
3.00 · 15.8%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.2427
eV/atom
Corrected total energy
-53.8484
eV
Raw total energy
-53.8484
eV

Electronic Structure

Indirect band gap
0.6559
eV
Direct band gap
0.6562
eV
DOS at Fermi level
-0.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C8_0_spg12

Decomposition

Rb2H2Pd Rb2H4Pd Rb

Computed at

2024-02-25 02:28:34

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: agm006367285).

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 agm006367285
data_agm006367285
_cell_length_a     10.97486
_cell_length_b     10.97486
_cell_length_c     8.39484
_cell_angle_alpha  71.73604
_cell_angle_beta   71.73604
_cell_angle_gamma  30.27962
_cell_volume       482.21783
_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 0.02688 0.02688 0.72532 1.00000
  Rb2 Rb 0.97312 0.97312 0.27468 1.00000
  Rb3 Rb 0.33215 0.33215 0.44906 1.00000
  Rb4 Rb 0.66785 0.66785 0.55094 1.00000
  Rb5 Rb 0.38919 0.38919 0.94022 1.00000
  Rb6 Rb 0.61081 0.61081 0.05978 1.00000
  Rb7 Rb 0.20692 0.20692 0.20819 1.00000
  Rb8 Rb 0.79308 0.79308 0.79181 1.00000
  H1 H 0.10811 0.10811 0.98827 1.00000
  H2 H 0.89189 0.89189 0.01173 1.00000
  H3 H 0.17661 0.17661 0.60409 1.00000
  H4 H 0.82339 0.82339 0.39591 1.00000
  H5 H 0.26307 0.26307 0.82319 1.00000
  H6 H 0.73693 0.73693 0.17681 1.00000
  H7 H 0.48247 0.48247 0.31693 1.00000
  H8 H 0.51753 0.51753 0.68307 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.18090 0.18090 0.81163 1.00000
  Pd3 Pd 0.81910 0.81910 0.18837 1.00000
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