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RbH6PdRh

Alexandria ALEX

Alex-ID: agm007662079 · Space group: Amm2 (#38)

Basic Information

Formula
RbH6PdRh
Alex-ID
agm007662079
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
110.62
ų
Cell a
5.0265
Å
Cell b
5.0265
Å
Cell c
4.8869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH6PdRh
Rb
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.1884
eV/atom
Corrected total energy
-34.6455
eV
Raw total energy
-34.6455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1724
eV
DOS at Fermi level
1.1764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

H4Pd Rb3H9Rh2 H8Rh3 HPd

Computed at

2024-03-15 23:00:33.133286

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: agm007662079).

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 agm007662079
data_agm007662079
_cell_length_a     5.02654
_cell_length_b     5.02654
_cell_length_c     4.88692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.37259
_cell_volume       110.62299
_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 0.99523 0.00477 0.50000 1.00000
  H1 H 0.48974 0.51026 0.18972 1.00000
  H2 H 0.98325 0.67822 0.00000 1.00000
  H3 H 0.67396 0.95450 0.00000 1.00000
  H4 H 0.48974 0.51026 0.81028 1.00000
  H5 H 0.32178 0.01675 0.00000 1.00000
  H6 H 0.04550 0.32604 0.00000 1.00000
  Pd1 Pd 0.67377 0.32623 0.00000 1.00000
  Rh1 Rh 0.32740 0.67260 0.00000 1.00000
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