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HoNi2H7

Alexandria ALEX

Alex-ID: agm006199868 · Space group: P2/m (#10)

Basic Information

Formula
HoNi2H7
Alex-ID
agm006199868
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
97.45
ų
Cell a
4.9325
Å
Cell b
3.4763
Å
Cell c
11.2969
Å
α angle
108.00
°
β angle
76.49
°
γ angle
45.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNi2H7
Ni
2.00 · 20.0%
Ho
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1843
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-41.0078
eV
Raw total energy
-41.0078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
1.5903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_827_spg8

Decomposition

Ho(NiH3)2 H2

Computed at

2023-11-24 03:00:50

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: agm006199868).

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 agm006199868
data_agm006199868
_cell_length_a     4.93247
_cell_length_b     3.47628
_cell_length_c     11.29694
_cell_angle_alpha  108.00393
_cell_angle_beta   76.48605
_cell_angle_gamma  45.28082
_cell_volume       97.45453
_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
  Ni1 Ni 0.86854 0.45081 0.81964 1.00000
  Ni2 Ni 0.13150 0.54913 0.18034 1.00000
  Ho1 Ho 0.99996 0.00006 0.00002 1.00000
  H1 H 0.49998 0.50003 0.50001 1.00000
  H2 H 0.11636 0.07158 0.18743 1.00000
  H3 H 0.72150 0.15866 0.38034 1.00000
  H4 H 0.27846 0.84139 0.61966 1.00000
  H5 H 0.61540 0.07304 0.18852 1.00000
  H6 H 0.38462 0.92692 0.81148 1.00000
  H7 H 0.88367 0.92838 0.81256 1.00000
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