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Ni4H3

Alexandria ALEX

Alex-ID: agm006462529 · Space group: Cmcm (#63)

Basic Information

Formula
Ni4H3
Alex-ID
agm006462529
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
98.94
ų
Cell a
5.1783
Å
Cell b
5.1783
Å
Cell c
3.6897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4H3
Ni
8.00 · 57.1%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.0848
eV/atom
Corrected total energy
-66.8969
eV
Raw total energy
-66.8969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.9693
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B4_76_spg223

Decomposition

NiH Ni

Computed at

2024-02-27 12:00:57.363941

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: agm006462529).

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 agm006462529
data_agm006462529
_cell_length_a     5.17829
_cell_length_b     5.17829
_cell_length_c     3.68974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.92810
_cell_volume       98.93911
_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 0.12253 0.37212 0.75000 1.00000
  Ni2 Ni 0.62745 0.37255 0.75000 1.00000
  Ni3 Ni 0.62788 0.87747 0.75000 1.00000
  Ni4 Ni 0.87747 0.62788 0.25000 1.00000
  Ni5 Ni 0.37255 0.62745 0.25000 1.00000
  Ni6 Ni 0.37212 0.12253 0.25000 1.00000
  Ni7 Ni 0.87781 0.12219 0.25000 1.00000
  Ni8 Ni 0.12219 0.87781 0.75000 1.00000
  H1 H 0.12191 0.37172 0.25000 1.00000
  H2 H 0.62849 0.37151 0.25000 1.00000
  H3 H 0.62828 0.87809 0.25000 1.00000
  H4 H 0.87809 0.62828 0.75000 1.00000
  H5 H 0.37151 0.62849 0.75000 1.00000
  H6 H 0.37172 0.12191 0.75000 1.00000
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