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Ni5H7

Alexandria ALEX

Alex-ID: agm003293200 · Space group: C2/m (#12)

Basic Information

Formula
Ni5H7
Alex-ID
agm003293200
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.37
ų
Cell a
2.5924
Å
Cell b
4.4431
Å
Cell c
6.9743
Å
α angle
106.51
°
β angle
90.00
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5H7
Ni
5.00 · 41.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-52.2436
eV
Raw total energy
-52.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_28_spg12

Decomposition

Ni3H4 NiH4

Computed at

2022-01-17 04:13:51.419530

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: agm003293200).

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 agm003293200
data_agm003293200
_cell_length_a     2.59244
_cell_length_b     4.44305
_cell_length_c     6.97425
_cell_angle_alpha  106.50878
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96222
_cell_volume       73.36817
_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 0.11612 0.23224 0.42353 1.00000
  Ni2 Ni 0.88388 0.76776 0.57647 1.00000
  Ni3 Ni 0.31832 0.63664 0.19674 1.00000
  Ni4 Ni 0.68168 0.36336 0.80326 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27299 0.54599 0.64919 1.00000
  H2 H 0.72701 0.45401 0.35081 1.00000
  H3 H 0.95506 0.91013 0.21811 1.00000
  H4 H 0.04494 0.08987 0.78189 1.00000
  H5 H 0.64479 0.28959 0.04019 1.00000
  H6 H 0.50000 0.00000 0.50000 1.00000
  H7 H 0.35521 0.71041 0.95981 1.00000
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