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Ni3H

Alexandria ALEX

Alex-ID: agm005543436 · Space group: Cmcm (#63)

Basic Information

Formula
Ni3H
Alex-ID
agm005543436
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
69.53
ų
Cell a
2.4640
Å
Cell b
4.2853
Å
Cell c
6.8755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3H
Ni
6.00 · 75.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-40.8462
eV
Raw total energy
-40.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
11.7098
Total magnetisation
2.3227
μB

Additional Information

Prototype ID

AB3_25_spg63

Decomposition

NiH Ni

Computed at

2023-05-28 17:22:20.030117

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: agm005543436).

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 agm005543436
data_agm005543436
_cell_length_a     2.46404
_cell_length_b     4.28526
_cell_length_c     6.87553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.70847
_cell_volume       69.53393
_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 0.40334 0.80667 0.75000 1.00000
  Ni2 Ni 0.59666 0.19333 0.25000 1.00000
  Ni3 Ni 0.13261 0.26522 0.92606 1.00000
  Ni4 Ni 0.86739 0.73478 0.07394 1.00000
  Ni5 Ni 0.86739 0.73478 0.42606 1.00000
  Ni6 Ni 0.13261 0.26522 0.57394 1.00000
  H1 H 0.73823 0.47646 0.75000 1.00000
  H2 H 0.26177 0.52354 0.25000 1.00000
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