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Ni2H

Alexandria ALEX

Alex-ID: agm007373232 · Space group: P2_1/m (#11)

Basic Information

Formula
Ni2H
Alex-ID
agm007373232
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
97.17
ų
Cell a
2.5700
Å
Cell b
4.4502
Å
Cell c
8.6491
Å
α angle
79.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H
Ni
8.00 · 66.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0201
eV/atom
Corrected total energy
-59.4713
eV
Raw total energy
-59.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
17.0177
Total magnetisation
1.6841
μB

Additional Information

Prototype ID

AB2_692_spg2

Decomposition

NiH Ni

Computed at

2024-05-14 02:04:12.862067

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: agm007373232).

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 agm007373232
data_agm007373232
_cell_length_a     2.57003
_cell_length_b     4.45022
_cell_length_c     8.64906
_cell_angle_alpha  79.19981
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.16851
_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 0.25000 0.99820 0.25026 1.00000
  Ni2 Ni 0.75000 0.00180 0.74974 1.00000
  Ni3 Ni 0.75000 0.49146 0.23701 1.00000
  Ni4 Ni 0.25000 0.50854 0.76299 1.00000
  Ni5 Ni 0.75000 0.76675 0.49936 1.00000
  Ni6 Ni 0.25000 0.23325 0.50064 1.00000
  Ni7 Ni 0.25000 0.74589 0.99888 1.00000
  Ni8 Ni 0.75000 0.25411 0.00112 1.00000
  H1 H 0.25000 0.55514 0.57502 1.00000
  H2 H 0.75000 0.44486 0.42498 1.00000
  H3 H 0.75000 0.87572 0.12871 1.00000
  H4 H 0.25000 0.12428 0.87129 1.00000
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