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Ho(NiH)3

Alexandria ALEX

Alex-ID: agm005962346 · Space group: Fm-3m (#225)

Basic Information

Formula
Ho(NiH)3
Alex-ID
agm005962346
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
154.62
ų
Cell a
6.0246
Å
Cell b
6.0246
Å
Cell c
6.0246
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(NiH)3
Ho
2.00 · 14.3%
Ni
6.00 · 42.9%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5735
eV/atom
Formation energy
0.1389
eV/atom
Corrected total energy
-61.3539
eV
Raw total energy
-61.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8598
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_43_spg225

Decomposition

HoNi5 HoNiH4 Ho2Ni17H3

Computed at

2023-07-09 23:32:35.661783

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: agm005962346).

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 agm005962346
data_agm005962346
_cell_length_a     6.02457
_cell_length_b     6.02457
_cell_length_c     6.02457
_cell_angle_alpha  59.99999
_cell_angle_beta   59.99999
_cell_angle_gamma  59.99996
_cell_volume       154.61908
_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 0.25000 0.25000 0.25000 1.00000
  Ho2 Ho 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.19698 0.80302 0.80302 1.00000
  Ni2 Ni 0.19698 0.80302 0.19698 1.00000
  Ni3 Ni 0.19698 0.19698 0.80302 1.00000
  Ni4 Ni 0.80302 0.19698 0.80302 1.00000
  Ni5 Ni 0.80302 0.19698 0.19698 1.00000
  Ni6 Ni 0.80302 0.80302 0.19698 1.00000
  H1 H 0.36877 0.63123 0.36877 1.00000
  H2 H 0.36877 0.63123 0.63123 1.00000
  H3 H 0.36877 0.36877 0.63123 1.00000
  H4 H 0.63123 0.36877 0.63123 1.00000
  H5 H 0.63123 0.36877 0.36877 1.00000
  H6 H 0.63123 0.63123 0.36877 1.00000
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