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Rb8HPd3

Alexandria ALEX

Alex-ID: agm006754495 · Space group: C2/m (#12)

Basic Information

Formula
Rb8HPd3
Alex-ID
agm006754495
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
607.53
ų
Cell a
9.5364
Å
Cell b
9.5364
Å
Cell c
7.5936
Å
α angle
89.60
°
β angle
89.60
°
γ angle
61.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8HPd3
Rb
8.00 · 66.7%
H
1.00 · 8.3%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-25.4026
eV
Raw total energy
-25.4026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
3.5903
Total magnetisation
0.0876
μB

Additional Information

Prototype ID

AB3C8_97_spg21

Decomposition

Rb2Pd3 RbHPd2 Rb

Computed at

2024-05-29 10:16:24.187282

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: agm006754495).

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 agm006754495
data_agm006754495
_cell_length_a     9.53636
_cell_length_b     9.53636
_cell_length_c     7.59364
_cell_angle_alpha  89.60102
_cell_angle_beta   89.60102
_cell_angle_gamma  61.61398
_cell_volume       607.53056
_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 0.32661 0.83144 0.23655 1.00000
  Rb2 Rb 0.67339 0.16856 0.76345 1.00000
  Rb3 Rb 0.84188 0.84188 0.20510 1.00000
  Rb4 Rb 0.15812 0.15812 0.79490 1.00000
  Rb5 Rb 0.16856 0.67339 0.76345 1.00000
  Rb6 Rb 0.83144 0.32661 0.23655 1.00000
  Rb7 Rb 0.67416 0.67416 0.73911 1.00000
  Rb8 Rb 0.32584 0.32584 0.26089 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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