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Ho8Pd2Ru

Alexandria ALEX

Alex-ID: agm003527596 · Space group: C2/m (#12)

Basic Information

Formula
Ho8Pd2Ru
Alex-ID
agm003527596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.91
ų
Cell a
5.0627
Å
Cell b
6.7319
Å
Cell c
8.9291
Å
α angle
105.74
°
β angle
106.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Pd2Ru
Ho
8.00 · 72.7%
Pd
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.4264
eV/atom
Corrected total energy
-60.9801
eV
Raw total energy
-60.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
12.0707
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ho2Pd Ho3Pd Ho3Ru

Computed at

2022-03-17 10:41:43.413477

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: agm003527596).

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 agm003527596
data_agm003527596
_cell_length_a     5.06271
_cell_length_b     6.73190
_cell_length_c     8.92913
_cell_angle_alpha  105.74073
_cell_angle_beta   106.46886
_cell_angle_gamma  90.00000
_cell_volume       279.91364
_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 0.40959 0.56148 0.81917 1.00000
  Ho2 Ho 0.66431 0.96952 0.32863 1.00000
  Ho3 Ho 0.79954 0.68672 0.59907 1.00000
  Ho4 Ho 0.96864 0.20757 0.93727 1.00000
  Ho5 Ho 0.20046 0.31328 0.40093 1.00000
  Ho6 Ho 0.33569 0.03048 0.67137 1.00000
  Ho7 Ho 0.59041 0.43852 0.18083 1.00000
  Ho8 Ho 0.03137 0.79243 0.06273 1.00000
  Pd1 Pd 0.81207 0.28502 0.62413 1.00000
  Pd2 Pd 0.18793 0.71498 0.37587 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
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