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Ni7H4

Alexandria ALEX

Alex-ID: agm006502829 · Space group: P-1 (#2)

Basic Information

Formula
Ni7H4
Alex-ID
agm006502829
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.17
ų
Cell a
4.4600
Å
Cell b
4.4454
Å
Cell c
4.4565
Å
α angle
99.72
°
β angle
99.71
°
γ angle
99.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7H4
Ni
7.00 · 63.6%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.0581
eV/atom
Corrected total energy
-54.0853
eV
Raw total energy
-54.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
15.6483
Total magnetisation
1.2574
μB

Additional Information

Prototype ID

A4B7_293_spg2

Decomposition

NiH Ni

Computed at

2024-02-27 17:47:59.187866

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: agm006502829).

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 agm006502829
data_agm006502829
_cell_length_a     4.45999
_cell_length_b     4.44537
_cell_length_c     4.45655
_cell_angle_alpha  99.72170
_cell_angle_beta   99.70874
_cell_angle_gamma  99.33745
_cell_volume       84.17028
_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 0.57152 0.64022 0.79307 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.28798 0.07206 0.64917 1.00000
  Ni4 Ni 0.85599 0.21712 0.93239 1.00000
  Ni5 Ni 0.42848 0.35978 0.20693 1.00000
  Ni6 Ni 0.71202 0.92794 0.35083 1.00000
  Ni7 Ni 0.14401 0.78288 0.06761 1.00000
  H1 H 0.92487 0.85828 0.71671 1.00000
  H2 H 0.35813 0.71262 0.42925 1.00000
  H3 H 0.64187 0.28738 0.57075 1.00000
  H4 H 0.07513 0.14172 0.28329 1.00000
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