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Np(H2Ru)3

Alexandria ALEX

Alex-ID: agm006532007 · Space group: Cm (#8)

Basic Information

Formula
Np(H2Ru)3
Alex-ID
agm006532007
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.57
ų
Cell a
5.2306
Å
Cell b
4.7345
Å
Cell c
4.8302
Å
α angle
79.41
°
β angle
123.02
°
γ angle
122.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(H2Ru)3
Np
1.00 · 10.0%
H
6.00 · 60.0%
Ru
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-60.5664
eV
Raw total energy
-60.5664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
10.6499
Total magnetisation
1.9801
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

H8Ru3 NpH5Ru Ru

Computed at

2024-02-28 19:18:06.978317

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: agm006532007).

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 agm006532007
data_agm006532007
_cell_length_a     5.23056
_cell_length_b     4.73447
_cell_length_c     4.83024
_cell_angle_alpha  79.40812
_cell_angle_beta   123.01727
_cell_angle_gamma  122.51005
_cell_volume       83.56980
_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 0.20004 0.12895 0.28828 1.00000
  H1 H 0.20005 0.59258 0.38879 1.00000
  H2 H 0.19991 0.22674 0.77332 1.00000
  H3 H 0.62383 0.02552 0.78956 1.00000
  H4 H 0.45855 0.93877 0.14348 1.00000
  H5 H 0.77598 0.60177 0.36557 1.00000
  H6 H 0.94133 0.68002 0.88482 1.00000
  Ru1 Ru 0.20018 0.61431 0.76951 1.00000
  Ru2 Ru 0.69780 0.34455 0.04729 1.00000
  Ru3 Ru 0.70234 0.84679 0.54939 1.00000
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