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HoH6PdRu2

Alexandria ALEX

Alex-ID: agm007694726 · Space group: C2/m (#12)

Basic Information

Formula
HoH6PdRu2
Alex-ID
agm007694726
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.27
ų
Cell a
3.3269
Å
Cell b
5.4873
Å
Cell c
5.1905
Å
α angle
101.44
°
β angle
89.99
°
γ angle
72.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH6PdRu2
Ho
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2143
eV/atom
Formation energy
-0.2021
eV/atom
Corrected total energy
-49.7825
eV
Raw total energy
-49.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_465_spg2

Decomposition

HoH5Ru HPd Ru

Computed at

2024-03-05 18:50:00.547714

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: agm007694726).

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 agm007694726
data_agm007694726
_cell_length_a     3.32694
_cell_length_b     5.48734
_cell_length_c     5.19054
_cell_angle_alpha  101.43778
_cell_angle_beta   89.99135
_cell_angle_gamma  72.25651
_cell_volume       88.27226
_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
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  H1 H 0.40562 0.16301 0.14236 1.00000
  H2 H 0.08478 0.83314 0.26978 1.00000
  H3 H 0.72363 0.54888 0.40098 1.00000
  H4 H 0.59438 0.83699 0.85764 1.00000
  H5 H 0.91522 0.16686 0.73022 1.00000
  H6 H 0.27637 0.45112 0.59902 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.24878 0.49850 0.23721 1.00000
  Ru2 Ru 0.75122 0.50150 0.76279 1.00000
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