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Ni8H4Ru

Alexandria ALEX

Alex-ID: agm097504331 · Space group: Cm (#8)

Basic Information

Formula
Ni8H4Ru
Alex-ID
agm097504331
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.72
ų
Cell a
2.5836
Å
Cell b
7.4494
Å
Cell c
6.8160
Å
α angle
58.81
°
β angle
79.03
°
γ angle
79.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8H4Ru
Ni
8.00 · 61.5%
H
4.00 · 30.8%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.0093
eV/atom
Corrected total energy
-68.6273
eV
Raw total energy
-68.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.9361
Total magnetisation
2.1701
μB

Additional Information

Prototype ID

AB4C8_1628_spg1

Decomposition

Ni NiH Ru

Computed at

2025-06-15 23:08:19

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: agm097504331).

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 agm097504331
data_agm097504331
_cell_length_a     2.58363
_cell_length_b     7.44942
_cell_length_c     6.81604
_cell_angle_alpha  58.80985
_cell_angle_beta   79.02511
_cell_angle_gamma  79.97115
_cell_volume       109.72361
_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 0.73781 0.96485 0.40665 1.00000
  Ni2 Ni 0.58856 0.64577 0.02503 1.00000
  Ni3 Ni 0.25529 0.64429 0.69302 1.00000
  Ni4 Ni 0.43596 0.31592 0.65649 1.00000
  Ni5 Ni 0.91795 0.64213 0.36851 1.00000
  Ni6 Ni 0.10773 0.30346 0.32495 1.00000
  Ni7 Ni 0.77191 0.31090 0.98983 1.00000
  Ni8 Ni 0.07272 0.96603 0.73501 1.00000
  H1 H 0.92452 0.16044 0.83566 1.00000
  H2 H 0.18224 0.47493 0.00881 1.00000
  H3 H 0.51181 0.47833 0.34437 1.00000
  H4 H 0.59401 0.12503 0.53152 1.00000
  Ru1 Ru 0.39951 0.96792 0.08015 1.00000
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