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Ho6Ni2Ru

Alexandria ALEX

Alex-ID: agm005642624 · Space group: Immm (#71)

Basic Information

Formula
Ho6Ni2Ru
Alex-ID
agm005642624
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
416.46
ų
Cell a
8.1491
Å
Cell b
8.1491
Å
Cell c
8.1491
Å
α angle
108.79
°
β angle
110.59
°
γ angle
109.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Ni2Ru
Ho
12.00 · 66.7%
Ni
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-102.4227
eV
Raw total energy
-102.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.3565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ho3Ru Ho3Ni HoNi

Computed at

2023-07-08 22:16:43.976984

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: agm005642624).

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 agm005642624
data_agm005642624
_cell_length_a     8.14906
_cell_length_b     8.14906
_cell_length_c     8.14906
_cell_angle_alpha  108.79091
_cell_angle_beta   110.58859
_cell_angle_gamma  109.04006
_cell_volume       416.46171
_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 0.56781 0.74300 0.82481 1.00000
  Ho2 Ho 0.43219 0.25700 0.17518 1.00000
  Ho3 Ho 0.08182 0.25700 0.82481 1.00000
  Ho4 Ho 0.91818 0.74300 0.17518 1.00000
  Ho5 Ho 0.81491 0.73680 0.55171 1.00000
  Ho6 Ho 0.18509 0.26320 0.44829 1.00000
  Ho7 Ho 0.18509 0.73680 0.92189 1.00000
  Ho8 Ho 0.81491 0.26320 0.07811 1.00000
  Ho9 Ho 0.69232 0.36534 0.67302 1.00000
  Ho10 Ho 0.30768 0.63466 0.32698 1.00000
  Ho11 Ho 0.30768 0.98070 0.67302 1.00000
  Ho12 Ho 0.69232 0.01930 0.32698 1.00000
  Ni1 Ni 0.50000 0.38037 0.88037 1.00000
  Ni2 Ni 0.50000 0.61963 0.11963 1.00000
  Ni3 Ni 0.65863 1.00000 0.65863 1.00000
  Ni4 Ni 0.34137 0.00000 0.34137 1.00000
  Ru1 Ru 0.00001 0.50000 0.50001 1.00000
  Ru2 Ru 1.00000 0.00000 1.00000 1.00000
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