Navigation

HEAS Data Platform · Materials Science Database

H12Pd6Ru

Alexandria ALEX

Alex-ID: agm006564529 · Space group: R-3 (#148)

Basic Information

Formula
H12Pd6Ru
Alex-ID
agm006564529
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
148.25
ų
Cell a
5.3838
Å
Cell b
5.3838
Å
Cell c
5.3838
Å
α angle
99.84
°
β angle
99.84
°
γ angle
99.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12Pd6Ru
H
12.00 · 63.2%
Pd
6.00 · 31.6%
Ru
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-80.0733
eV
Raw total energy
-80.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

H4Pd HPd Ru

Computed at

2024-02-26 10:36:11

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: agm006564529).

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 agm006564529
data_agm006564529
_cell_length_a     5.38383
_cell_length_b     5.38383
_cell_length_c     5.38383
_cell_angle_alpha  99.83524
_cell_angle_beta   99.83524
_cell_angle_gamma  99.83524
_cell_volume       148.25101
_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 0.41735 0.81865 0.55731 1.00000
  H2 H 0.55731 0.41735 0.81865 1.00000
  H3 H 0.81865 0.55731 0.41735 1.00000
  H4 H 0.58265 0.18135 0.44269 1.00000
  H5 H 0.44269 0.58265 0.18135 1.00000
  H6 H 0.18135 0.44269 0.58265 1.00000
  H7 H 0.30749 0.04799 0.91732 1.00000
  H8 H 0.95201 0.08268 0.69251 1.00000
  H9 H 0.08268 0.69251 0.95201 1.00000
  H10 H 0.69251 0.95201 0.08268 1.00000
  H11 H 0.04799 0.91732 0.30749 1.00000
  H12 H 0.91732 0.30749 0.04799 1.00000
  Pd1 Pd 0.42606 0.70709 0.86125 1.00000
  Pd2 Pd 0.13875 0.57394 0.29291 1.00000
  Pd3 Pd 0.29291 0.13875 0.57394 1.00000
  Pd4 Pd 0.57394 0.29291 0.13875 1.00000
  Pd5 Pd 0.86125 0.42606 0.70709 1.00000
  Pd6 Pd 0.70709 0.86125 0.42606 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link