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Np2H5Ru

Alexandria ALEX

Alex-ID: agm006379944 · Space group: I4mm (#107)

Basic Information

Formula
Np2H5Ru
Alex-ID
agm006379944
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
87.08
ų
Cell a
5.0821
Å
Cell b
5.0821
Å
Cell c
5.0821
Å
α angle
123.68
°
β angle
123.68
°
γ angle
83.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2H5Ru
Np
2.00 · 25.0%
H
5.00 · 62.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.1942
eV/atom
Corrected total energy
-52.9096
eV
Raw total energy
-52.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1070
Total magnetisation
8.6858
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

NpH3 NpRu3

Computed at

2024-02-24 14:35:52

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: agm006379944).

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 agm006379944
data_agm006379944
_cell_length_a     5.08210
_cell_length_b     5.08210
_cell_length_c     5.08210
_cell_angle_alpha  123.67931
_cell_angle_beta   123.67931
_cell_angle_gamma  83.73726
_cell_volume       87.08303
_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
  Np1 Np 0.24728 0.74728 0.50000 1.00000
  Np2 Np 0.74728 0.24728 0.50000 1.00000
  H1 H 0.74818 0.74818 0.48527 1.00000
  H2 H 0.26292 0.74818 0.00000 1.00000
  H3 H 0.74818 0.26292 0.00000 1.00000
  H4 H 0.26292 0.26292 0.51473 1.00000
  H5 H 0.75287 0.75287 0.00000 1.00000
  Ru1 Ru 0.00736 0.00736 0.00000 1.00000
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