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Pu(NiH)3

Alexandria ALEX

Alex-ID: agm005962301 · Space group: Fm-3m (#225)

Basic Information

Formula
Pu(NiH)3
Alex-ID
agm005962301
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
158.03
ų
Cell a
6.0685
Å
Cell b
6.0685
Å
Cell c
6.0685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.5462
eV/atom
Formation energy
0.2463
eV/atom
Corrected total energy
-79.3577
eV
Raw total energy
-79.3577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8908
Total magnetisation
-9.5385
μB

Additional Information

Prototype ID

AB3C3_43_spg225

Decomposition

Pu2NiH6 PuNi5 Pu(NiH3)2

Computed at

2023-07-09 23:41:34.616482

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: agm005962301).

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 agm005962301
data_agm005962301
_cell_length_a     6.06854
_cell_length_b     6.06854
_cell_length_c     6.06854
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       158.02936
_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
  Pu1 Pu 0.25000 0.25000 0.25000 1.00000
  Pu2 Pu 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.19451 0.80549 0.80549 1.00000
  Ni2 Ni 0.19451 0.80549 0.19451 1.00000
  Ni3 Ni 0.19451 0.19451 0.80549 1.00000
  Ni4 Ni 0.80549 0.19451 0.80549 1.00000
  Ni5 Ni 0.80549 0.19451 0.19451 1.00000
  Ni6 Ni 0.80549 0.80549 0.19451 1.00000
  H1 H 0.36590 0.63410 0.36590 1.00000
  H2 H 0.36590 0.63410 0.63410 1.00000
  H3 H 0.36590 0.36590 0.63410 1.00000
  H4 H 0.63410 0.36590 0.63410 1.00000
  H5 H 0.63410 0.36590 0.36590 1.00000
  H6 H 0.63410 0.63410 0.36590 1.00000
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