Navigation

HEAS Data Platform · Materials Science Database

PuNi2H8Ru

Alexandria ALEX

Alex-ID: agm007724550 · Space group: P-1 (#2)

Basic Information

Formula
PuNi2H8Ru
Alex-ID
agm007724550
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.95
ų
Cell a
4.7470
Å
Cell b
3.1498
Å
Cell c
6.9057
Å
α angle
97.23
°
β angle
89.09
°
γ angle
116.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNi2H8Ru
Pu
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-62.6055
eV
Raw total energy
-62.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.5442
Total magnetisation
-5.8434
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

Pu(NiH3)2 Ru H8Ru3

Computed at

2024-05-09 22:24:14.880532

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: agm007724550).

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 agm007724550
data_agm007724550
_cell_length_a     4.74697
_cell_length_b     3.14985
_cell_length_c     6.90574
_cell_angle_alpha  97.22887
_cell_angle_beta   89.09328
_cell_angle_gamma  116.03621
_cell_volume       91.94994
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.55138 0.17391 0.18972 1.00000
  Ni2 Ni 0.44862 0.82609 0.81028 1.00000
  H1 H 0.75234 0.30471 0.97783 1.00000
  H2 H 0.75808 0.72721 0.78372 1.00000
  H3 H 0.27097 0.19194 0.80761 1.00000
  H4 H 0.24766 0.69529 0.02217 1.00000
  H5 H 0.24192 0.27279 0.21628 1.00000
  H6 H 0.72903 0.80806 0.19239 1.00000
  H7 H 0.59282 0.24239 0.41840 1.00000
  H8 H 0.40718 0.75761 0.58160 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link