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Ho2H5Ru2

Alexandria ALEX

Alex-ID: agm007283713 · Space group: P-1 (#2)

Basic Information

Formula
Ho2H5Ru2
Alex-ID
agm007283713
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.36
ų
Cell a
4.0856
Å
Cell b
4.4557
Å
Cell c
5.6045
Å
α angle
98.69
°
β angle
99.83
°
γ angle
87.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2H5Ru2
Ho
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2179
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-47.3389
eV
Raw total energy
-47.3389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_118_spg12

Decomposition

HoH5Ru Ho2H4Ru Ru

Computed at

2024-03-15 19:34:46.255270

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: agm007283713).

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 agm007283713
data_agm007283713
_cell_length_a     4.08561
_cell_length_b     4.45569
_cell_length_c     5.60445
_cell_angle_alpha  98.68939
_cell_angle_beta   99.82763
_cell_angle_gamma  87.75557
_cell_volume       99.36421
_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 0.74589 0.35960 0.23825 1.00000
  Ho2 Ho 0.25411 0.64040 0.76175 1.00000
  H1 H 0.21025 0.52968 0.13615 1.00000
  H2 H 0.78975 0.47032 0.86385 1.00000
  H3 H 0.59056 0.76601 0.51280 1.00000
  H4 H 0.40944 0.23399 0.48720 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.73592 0.11888 0.71262 1.00000
  Ru2 Ru 0.26408 0.88112 0.28738 1.00000
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