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Ni7H5

Alexandria ALEX

Alex-ID: agm003293201 · Space group: C2/m (#12)

Basic Information

Formula
Ni7H5
Alex-ID
agm003293201
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.47
ų
Cell a
2.5488
Å
Cell b
4.3989
Å
Cell c
8.4798
Å
α angle
105.31
°
β angle
90.00
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7H5
Ni
7.00 · 58.3%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-57.1540
eV
Raw total energy
-57.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.2852
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A5B7_28_spg12

Decomposition

NiH Ni

Computed at

2022-01-17 04:25:26.913358

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: agm003293201).

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 agm003293201
data_agm003293201
_cell_length_a     2.54876
_cell_length_b     4.39890
_cell_length_c     8.47981
_cell_angle_alpha  105.30763
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84021
_cell_volume       87.46621
_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 0.26678 0.53357 0.63590 1.00000
  Ni2 Ni 0.73322 0.46643 0.36410 1.00000
  Ni3 Ni 0.96318 0.92637 0.21861 1.00000
  Ni4 Ni 0.03682 0.07363 0.78139 1.00000
  Ni5 Ni 0.65253 0.30505 0.06445 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ni7 Ni 0.34747 0.69495 0.93555 1.00000
  H1 H 0.11184 0.22368 0.41887 1.00000
  H2 H 0.88816 0.77632 0.58113 1.00000
  H3 H 0.31576 0.63152 0.13907 1.00000
  H4 H 0.68424 0.36848 0.86093 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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