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PuNi4(H4Ru)3

Alexandria ALEX

Alex-ID: agm006751611 · Space group: R32 (#155)

Basic Information

Formula
PuNi4(H4Ru)3
Alex-ID
agm006751611
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
160.05
ų
Cell a
5.4832
Å
Cell b
5.4832
Å
Cell c
5.4832
Å
α angle
97.62
°
β angle
97.62
°
γ angle
97.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNi4(H4Ru)3
Pu
1.00 · 5.0%
Ni
4.00 · 20.0%
H
12.00 · 60.0%
Ru
3.00 · 15.0%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-103.7975
eV
Raw total energy
-103.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1153
Total magnetisation
-3.4292
μB

Additional Information

Prototype ID

AB3C4D12_5_spg155

Decomposition

Ni3H4 Pu(NiH3)2 NiH4 Ru

Computed at

2024-07-09 13:00:29.324887

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: agm006751611).

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 agm006751611
data_agm006751611
_cell_length_a     5.48315
_cell_length_b     5.48315
_cell_length_c     5.48315
_cell_angle_alpha  97.61608
_cell_angle_beta   97.61608
_cell_angle_gamma  97.61608
_cell_volume       160.05362
_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 0.00000 1.00000
  Ni1 Ni 0.84348 0.15652 0.50000 1.00000
  Ni2 Ni 0.15652 0.50000 0.84348 1.00000
  Ni3 Ni 0.50000 0.84348 0.15652 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.31317 0.68683 1.00000
  H2 H 0.95655 0.50000 0.04345 1.00000
  H3 H 0.04345 0.95655 0.50000 1.00000
  H4 H 0.50000 0.04345 0.95655 1.00000
  H5 H 0.38853 0.07104 0.31626 1.00000
  H6 H 0.31626 0.38853 0.07104 1.00000
  H7 H 0.07104 0.31626 0.38853 1.00000
  H8 H 0.61147 0.68374 0.92896 1.00000
  H9 H 0.92896 0.61147 0.68374 1.00000
  H10 H 0.68374 0.92896 0.61147 1.00000
  H11 H 0.68683 0.50000 0.31317 1.00000
  H12 H 0.31317 0.68683 0.50000 1.00000
  Ru1 Ru 0.61168 0.38832 0.00000 1.00000
  Ru2 Ru 0.38832 0.00000 0.61168 1.00000
  Ru3 Ru 0.00000 0.61168 0.38832 1.00000
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