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Pu2Np(NiH4)3

Alexandria ALEX

Alex-ID: agm004501019 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Np(NiH4)3
Alex-ID
agm004501019
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.15
ų
Cell a
6.0470
Å
Cell b
6.0470
Å
Cell c
6.0470
Å
α angle
60.51
°
β angle
60.51
°
γ angle
60.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np(NiH4)3
Pu
2.00 · 11.1%
Np
1.00 · 5.6%
Ni
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.2260
eV/atom
Corrected total energy
-101.9017
eV
Raw total energy
-101.9017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
26.0309
Total magnetisation
15.9535
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Pu2NiH6 NpNi5 Pu(NiH3)2 NpH3

Computed at

2022-06-20 03:26:41.985677

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: agm004501019).

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 agm004501019
data_agm004501019
_cell_length_a     6.04698
_cell_length_b     6.04698
_cell_length_c     6.04698
_cell_angle_alpha  60.50970
_cell_angle_beta   60.50970
_cell_angle_gamma  60.50970
_cell_volume       158.15223
_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 0.60385 0.60385 0.60385 1.00000
  Pu2 Pu 0.39615 0.39615 0.39615 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26875 0.26875 0.87412 1.00000
  H2 H 0.85963 0.85963 0.44869 1.00000
  H3 H 0.44869 0.85963 0.85963 1.00000
  H4 H 0.87412 0.26875 0.26875 1.00000
  H5 H 0.85963 0.44869 0.85963 1.00000
  H6 H 0.26875 0.87412 0.26875 1.00000
  H7 H 0.73125 0.73125 0.12588 1.00000
  H8 H 0.14037 0.14037 0.55131 1.00000
  H9 H 0.55131 0.14037 0.14037 1.00000
  H10 H 0.12588 0.73125 0.73125 1.00000
  H11 H 0.14037 0.55131 0.14037 1.00000
  H12 H 0.73125 0.12588 0.73125 1.00000
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