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Pu5(NiH6)2

Alexandria ALEX

Alex-ID: agm003370107 · Space group: C2/m (#12)

Basic Information

Formula
Pu5(NiH6)2
Alex-ID
agm003370107
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.48
ų
Cell a
6.0900
Å
Cell b
6.3286
Å
Cell c
6.6582
Å
α angle
106.05
°
β angle
90.00
°
γ angle
118.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(NiH6)2
Pu
5.00 · 26.3%
Ni
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.3104
eV/atom
Corrected total energy
-128.0017
eV
Raw total energy
-128.0016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
43.7969
Total magnetisation
28.0111
μB

Additional Information

Prototype ID

A2B5C12_151_spg12

Decomposition

PuNi2 PuH3

Computed at

2022-02-07 01:02:09.754592

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: agm003370107).

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 agm003370107
data_agm003370107
_cell_length_a     6.08996
_cell_length_b     6.32861
_cell_length_c     6.65822
_cell_angle_alpha  106.05129
_cell_angle_beta   90.00000
_cell_angle_gamma  118.76020
_cell_volume       213.47603
_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 0.36395 0.72789 0.64602 1.00000
  Pu2 Pu 0.26161 0.52322 0.13442 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.73839 0.47678 0.86558 1.00000
  Pu5 Pu 0.63605 0.27211 0.35398 1.00000
  Ni1 Ni 0.80001 1.00000 1.00000 1.00000
  Ni2 Ni 0.19999 0.00000 0.00000 1.00000
  H1 H 0.05700 0.11400 0.18491 1.00000
  H2 H 0.16843 0.72311 0.94582 1.00000
  H3 H 0.55468 0.72311 0.94582 1.00000
  H4 H 0.03116 0.62646 0.38478 1.00000
  H5 H 0.59530 0.62646 0.38478 1.00000
  H6 H 0.55949 0.11899 0.62893 1.00000
  H7 H 0.44051 0.88101 0.37107 1.00000
  H8 H 0.96884 0.37354 0.61522 1.00000
  H9 H 0.40470 0.37354 0.61522 1.00000
  H10 H 0.83157 0.27689 0.05418 1.00000
  H11 H 0.44532 0.27689 0.05418 1.00000
  H12 H 0.94300 0.88600 0.81509 1.00000
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