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Nd(NiH)3

Alexandria ALEX

Alex-ID: agm005962223 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd(NiH)3
Alex-ID
agm005962223
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
167.72
ų
Cell a
6.1901
Å
Cell b
6.1901
Å
Cell c
6.1901
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(NiH)3
Nd
2.00 · 14.3%
Ni
6.00 · 42.9%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5270
eV/atom
Formation energy
0.1081
eV/atom
Corrected total energy
-62.1730
eV
Raw total energy
-62.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
10.7457
Total magnetisation
0.5513
μB

Additional Information

Prototype ID

AB3C3_43_spg225

Decomposition

NdNi5 NdNiH4 Nd(NiH3)2

Computed at

2023-07-09 23:33:28.170973

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: agm005962223).

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 agm005962223
data_agm005962223
_cell_length_a     6.19013
_cell_length_b     6.19014
_cell_length_c     6.19013
_cell_angle_alpha  59.99997
_cell_angle_beta   59.99998
_cell_angle_gamma  59.99997
_cell_volume       167.72008
_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
  Nd1 Nd 0.25000 0.25000 0.25000 1.00000
  Nd2 Nd 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.19043 0.80957 0.80957 1.00000
  Ni2 Ni 0.19043 0.80957 0.19043 1.00000
  Ni3 Ni 0.19043 0.19043 0.80957 1.00000
  Ni4 Ni 0.80957 0.19043 0.80957 1.00000
  Ni5 Ni 0.80957 0.19043 0.19043 1.00000
  Ni6 Ni 0.80957 0.80957 0.19043 1.00000
  H1 H 0.35872 0.64128 0.35872 1.00000
  H2 H 0.35872 0.64128 0.64128 1.00000
  H3 H 0.35872 0.35872 0.64128 1.00000
  H4 H 0.64128 0.35872 0.64128 1.00000
  H5 H 0.64128 0.35872 0.35872 1.00000
  H6 H 0.64128 0.64128 0.35872 1.00000
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