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HPdRu

Alexandria ALEX

Alex-ID: agm002084635 · Space group: Pmm2 (#25)

Basic Information

Formula
HPdRu
Alex-ID
agm002084635
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
64.94
ų
Cell a
2.8053
Å
Cell b
2.8216
Å
Cell c
8.2045
Å
α angle
90.00
°
β angle
90.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPdRu
H
2.00 · 33.3%
Pd
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-35.2944
eV
Raw total energy
-35.2944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
4.3217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5757_spg25

Decomposition

HPd Ru

Computed at

2021-11-09 13:05:14.578059

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: agm002084635).

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 agm002084635
data_agm002084635
_cell_length_a     2.80530
_cell_length_b     2.82165
_cell_length_c     8.20451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.26277
_cell_angle_gamma  90.00000
_cell_volume       64.94272
_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 0.49884 0.00000 0.72273 1.00000
  H2 H 0.50867 0.50000 0.30219 1.00000
  Pd1 Pd 0.49496 0.00000 0.43516 1.00000
  Pd2 Pd 0.99859 0.50000 0.69204 1.00000
  Ru1 Ru 0.50195 0.00000 0.95151 1.00000
  Ru2 Ru 0.00489 0.50000 0.15268 1.00000
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