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H(Pd2Rh)4

Alexandria ALEX

Alex-ID: agm097962985 · Space group: Cm (#8)

Basic Information

Formula
H(Pd2Rh)4
Alex-ID
agm097962985
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
184.22
ų
Cell a
2.7783
Å
Cell b
8.6848
Å
Cell c
9.1436
Å
α angle
58.23
°
β angle
89.99
°
γ angle
80.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H(Pd2Rh)4
H
1.00 · 7.7%
Pd
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
0.0939
eV/atom
Corrected total energy
-72.9671
eV
Raw total energy
-72.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.1516
Total magnetisation
7.7906
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

HPd Rh Pd

Computed at

2025-06-16 02:37:00

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: agm097962985).

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 agm097962985
data_agm097962985
_cell_length_a     2.77828
_cell_length_b     8.68478
_cell_length_c     9.14362
_cell_angle_alpha  58.22555
_cell_angle_beta   89.98883
_cell_angle_gamma  80.79977
_cell_volume       184.21642
_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 0.64736 0.93572 0.13203 1.00000
  Pd1 Pd 0.53988 0.15128 0.16982 1.00000
  Pd2 Pd 0.76885 0.69416 0.14219 1.00000
  Pd3 Pd 0.76584 0.69980 0.64235 1.00000
  Pd4 Pd 0.54163 0.14812 0.66587 1.00000
  Pd5 Pd 0.21094 0.80862 0.33975 1.00000
  Pd6 Pd 0.43365 0.36269 0.31094 1.00000
  Pd7 Pd 0.43246 0.36537 0.80901 1.00000
  Pd8 Pd 0.20965 0.81102 0.83499 1.00000
  Rh1 Rh 0.09822 0.03476 0.96995 1.00000
  Rh2 Rh 0.87486 0.48030 0.00113 1.00000
  Rh3 Rh 0.87603 0.47770 0.50383 1.00000
  Rh4 Rh 0.10063 0.03044 0.47813 1.00000
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