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H5(PdRu)2

Alexandria ALEX

Alex-ID: agm006282946 · Space group: C2/m (#12)

Basic Information

Formula
H5(PdRu)2
Alex-ID
agm006282946
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.67
ų
Cell a
7.5453
Å
Cell b
7.5453
Å
Cell c
3.7584
Å
α angle
86.71
°
β angle
86.71
°
γ angle
21.32
°

Composition

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

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-44.3356
eV
Raw total energy
-44.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_98_spg12

Decomposition

H4Pd HPd Ru

Computed at

2024-02-21 13:25:08

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: agm006282946).

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 agm006282946
data_agm006282946
_cell_length_a     7.54527
_cell_length_b     7.54527
_cell_length_c     3.75838
_cell_angle_alpha  86.71438
_cell_angle_beta   86.71438
_cell_angle_gamma  21.32192
_cell_volume       77.66828
_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 0.70374 0.70374 0.75612 1.00000
  H2 H 0.29626 0.29626 0.24388 1.00000
  H3 H 0.88355 0.88355 0.73256 1.00000
  H4 H 0.11645 0.11645 0.26744 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.91707 0.91707 0.21456 1.00000
  Pd2 Pd 0.08293 0.08293 0.78544 1.00000
  Ru1 Ru 0.69986 0.69986 0.25707 1.00000
  Ru2 Ru 0.30014 0.30014 0.74293 1.00000
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