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Pu2Np(H4Ru)3

Alexandria ALEX

Alex-ID: agm006524908 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Np(H4Ru)3
Alex-ID
agm006524908
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.66
ų
Cell a
5.8724
Å
Cell b
6.0776
Å
Cell c
6.3343
Å
α angle
119.19
°
β angle
120.49
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np(H4Ru)3
Pu
2.00 · 11.1%
Np
1.00 · 5.6%
H
12.00 · 66.7%
Ru
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.2666
eV/atom
Corrected total energy
-113.1079
eV
Raw total energy
-113.1079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
25.8843
Total magnetisation
16.0835
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

Pu3(H6Ru)2 PuH5Ru NpH3 Ru

Computed at

2024-02-26 10:36:00

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: agm006524908).

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 agm006524908
data_agm006524908
_cell_length_a     5.87241
_cell_length_b     6.07762
_cell_length_c     6.33428
_cell_angle_alpha  119.19381
_cell_angle_beta   120.49003
_cell_angle_gamma  89.20280
_cell_volume       161.65881
_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 0.13281 0.38242 0.75446 1.00000
  Pu2 Pu 0.86734 0.61801 0.24568 1.00000
  Np1 Np 0.99988 0.99982 1.00000 1.00000
  H1 H 0.32251 0.65568 0.30995 1.00000
  H2 H 0.83217 0.21613 0.27214 1.00000
  H3 H 0.83479 0.99567 0.58523 1.00000
  H4 H 0.60940 0.71333 0.87670 1.00000
  H5 H 0.82379 0.59109 0.57800 1.00000
  H6 H 0.55097 0.16591 0.85119 1.00000
  H7 H 0.67739 0.34470 0.68997 1.00000
  H8 H 0.16776 0.78333 0.72794 1.00000
  H9 H 0.16572 0.00494 0.41548 1.00000
  H10 H 0.38990 0.28611 0.12259 1.00000
  H11 H 0.17569 0.40872 0.42131 1.00000
  H12 H 0.44999 0.83413 0.14948 1.00000
  Ru1 Ru 0.50024 0.00032 0.50032 1.00000
  Ru2 Ru 0.49969 0.49992 0.49957 1.00000
  Ru3 Ru 0.49998 0.99978 0.00001 1.00000
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