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H6PdRh4

Alexandria ALEX

Alex-ID: agm007338385 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
H6PdRh4
Alex-ID
agm007338385
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
191.04
ų
Cell a
5.4117
Å
Cell b
5.4117
Å
Cell c
8.4867
Å
α angle
75.33
°
β angle
75.33
°
γ angle
53.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PdRh4
H
12.00 · 54.5%
Pd
2.00 · 9.1%
Rh
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-107.4851
eV
Raw total energy
-107.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
16.9303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_824_spg9

Decomposition

HPd Rh H8Rh3

Computed at

2024-03-05 18:59:49.475463

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: agm007338385).

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 agm007338385
data_agm007338385
_cell_length_a     5.41169
_cell_length_b     5.41169
_cell_length_c     8.48673
_cell_angle_alpha  75.32599
_cell_angle_beta   75.32599
_cell_angle_gamma  53.27395
_cell_volume       191.04337
_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 0.08976 0.21055 0.08347 1.00000
  H2 H 0.21055 0.08976 0.58347 1.00000
  H3 H 0.47560 0.42524 0.45633 1.00000
  H4 H 0.42524 0.47560 0.95633 1.00000
  H5 H 0.80001 0.61303 0.59436 1.00000
  H6 H 0.61303 0.80001 0.09436 1.00000
  H7 H 0.01021 0.91099 0.96225 1.00000
  H8 H 0.91099 0.01021 0.46225 1.00000
  H9 H 0.59452 0.10606 0.32936 1.00000
  H10 H 0.10606 0.59452 0.82936 1.00000
  H11 H 0.57389 0.10026 0.66625 1.00000
  H12 H 0.10026 0.57389 0.16625 1.00000
  Pd1 Pd 0.90963 0.67590 0.36907 1.00000
  Pd2 Pd 0.67590 0.90963 0.86907 1.00000
  Rh1 Rh 0.17796 0.40817 0.66773 1.00000
  Rh2 Rh 0.40817 0.17796 0.16773 1.00000
  Rh3 Rh 0.30854 0.81938 0.43627 1.00000
  Rh4 Rh 0.81938 0.30854 0.93627 1.00000
  Rh5 Rh 0.77594 0.29183 0.61282 1.00000
  Rh6 Rh 0.29183 0.77594 0.11282 1.00000
  Rh7 Rh 0.29838 0.78397 0.77623 1.00000
  Rh8 Rh 0.78397 0.29838 0.27623 1.00000
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