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PuNiH5

Alexandria ALEX

Alex-ID: agm007356299 · Space group: Immm (#71)

Basic Information

Formula
PuNiH5
Alex-ID
agm007356299
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
55.62
ų
Cell a
4.3769
Å
Cell b
4.3769
Å
Cell c
4.3769
Å
α angle
129.93
°
β angle
115.05
°
γ angle
86.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiH5
Pu
1.00 · 14.3%
Ni
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-38.6439
eV
Raw total energy
-38.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.5378
Total magnetisation
5.7385
μB

Additional Information

Prototype ID

ABC5_109_spg1

Decomposition

Pu(NiH3)2 H2 PuH3

Computed at

2024-10-13 03:41:33.920621

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: agm007356299).

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 agm007356299
data_agm007356299
_cell_length_a     4.37695
_cell_length_b     4.37695
_cell_length_c     4.37695
_cell_angle_alpha  129.93054
_cell_angle_beta   115.05401
_cell_angle_gamma  86.25415
_cell_volume       55.61713
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91439 0.16471 0.74968 1.00000
  H2 H 0.41502 0.16471 0.25032 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  H4 H 0.58498 0.83529 0.74968 1.00000
  H5 H 0.08561 0.83529 0.25032 1.00000
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