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Na2Np(NiH4)3

Alexandria ALEX

Alex-ID: agm004500947 · Space group: R-3m (#166)

Basic Information

Formula
Na2Np(NiH4)3
Alex-ID
agm004500947
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.07
ų
Cell a
5.8976
Å
Cell b
5.8976
Å
Cell c
5.8976
Å
α angle
66.74
°
β angle
66.74
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Np(NiH4)3
Na
2.00 · 11.1%
Np
1.00 · 5.6%
Ni
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1785
eV/atom
Corrected total energy
-75.0210
eV
Raw total energy
-75.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.9487
Total magnetisation
4.4778
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Na2NiH6 Np(NiH3)2

Computed at

2022-06-20 02:59:44.940237

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: agm004500947).

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 agm004500947
data_agm004500947
_cell_length_a     5.89764
_cell_length_b     5.89764
_cell_length_c     5.89764
_cell_angle_alpha  66.74247
_cell_angle_beta   66.74247
_cell_angle_gamma  66.74247
_cell_volume       166.06581
_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
  Na1 Na 0.61715 0.61715 0.61715 1.00000
  Na2 Na 0.38285 0.38285 0.38285 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 0.26631 0.26631 0.90853 1.00000
  H2 H 0.86818 0.86818 0.42355 1.00000
  H3 H 0.42355 0.86818 0.86818 1.00000
  H4 H 0.90853 0.26631 0.26631 1.00000
  H5 H 0.86818 0.42355 0.86818 1.00000
  H6 H 0.26631 0.90853 0.26631 1.00000
  H7 H 0.73369 0.73369 0.09147 1.00000
  H8 H 0.13182 0.13182 0.57645 1.00000
  H9 H 0.57645 0.13182 0.13182 1.00000
  H10 H 0.09147 0.73369 0.73369 1.00000
  H11 H 0.13182 0.57645 0.13182 1.00000
  H12 H 0.73369 0.09147 0.73369 1.00000
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