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H5(PdRh)2

Alexandria ALEX

Alex-ID: agm007118697 · Space group: Cm (#8)

Basic Information

Formula
H5(PdRh)2
Alex-ID
agm007118697
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.64
ų
Cell a
3.0905
Å
Cell b
5.0745
Å
Cell c
5.2286
Å
α angle
80.00
°
β angle
90.11
°
γ angle
71.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(PdRh)2
H
5.00 · 55.6%
Pd
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.0686
eV/atom
Corrected total energy
-41.9044
eV
Raw total energy
-41.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_115_spg12

Decomposition

HPd Rh H8Rh3

Computed at

2024-03-26 04:52:05.138227

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: agm007118697).

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 agm007118697
data_agm007118697
_cell_length_a     3.09048
_cell_length_b     5.07446
_cell_length_c     5.22859
_cell_angle_alpha  79.99697
_cell_angle_beta   90.10955
_cell_angle_gamma  71.94841
_cell_volume       76.64010
_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
  H1 H 0.68506 0.62706 0.06156 1.00000
  H2 H 0.33184 0.33104 0.99846 1.00000
  H3 H 0.82727 0.34700 0.44489 1.00000
  H4 H 0.16222 0.67688 0.58045 1.00000
  H5 H 0.95824 0.09484 0.83716 1.00000
  Pd1 Pd 0.62662 0.74483 0.38895 1.00000
  Pd2 Pd 0.38861 0.22630 0.63985 1.00000
  Rh1 Rh 0.88675 0.22399 0.14836 1.00000
  Rh2 Rh 0.13338 0.72806 0.90032 1.00000
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