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Ni5H8

Alexandria ALEX

Alex-ID: agm007265462 · Space group: C2/m (#12)

Basic Information

Formula
Ni5H8
Alex-ID
agm007265462
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.06
ų
Cell a
4.6277
Å
Cell b
4.6277
Å
Cell c
4.3894
Å
α angle
77.97
°
β angle
77.97
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5H8
Ni
5.00 · 38.5%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-55.4121
eV
Raw total energy
-55.4121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.0688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8_6_spg216

Decomposition

Ni3H4 NiH4

Computed at

2024-04-22 09:24:02.012235

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: agm007265462).

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 agm007265462
data_agm007265462
_cell_length_a     4.62771
_cell_length_b     4.62771
_cell_length_c     4.38936
_cell_angle_alpha  77.96959
_cell_angle_beta   77.96959
_cell_angle_gamma  65.81037
_cell_volume       83.06279
_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 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.25641 0.74359 0.00000 1.00000
  Ni3 Ni 0.74359 0.25641 0.00000 1.00000
  Ni4 Ni 0.33307 0.33307 0.56590 1.00000
  Ni5 Ni 0.66693 0.66693 0.43410 1.00000
  H1 H 0.62960 0.62960 0.82653 1.00000
  H2 H 0.37040 0.37040 0.17347 1.00000
  H3 H 0.12047 0.12047 0.78079 1.00000
  H4 H 0.87953 0.87953 0.21921 1.00000
  H5 H 0.64799 0.09911 0.73963 1.00000
  H6 H 0.09911 0.64799 0.73963 1.00000
  H7 H 0.90089 0.35201 0.26037 1.00000
  H8 H 0.35201 0.90089 0.26037 1.00000
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