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NpH12Ru5

Alexandria ALEX

Alex-ID: agm006533780 · Space group: P-1 (#2)

Basic Information

Formula
NpH12Ru5
Alex-ID
agm006533780
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.62
ų
Cell a
3.9515
Å
Cell b
5.6526
Å
Cell c
6.7150
Å
α angle
103.33
°
β angle
107.85
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH12Ru5
Np
1.00 · 5.6%
H
12.00 · 66.7%
Ru
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-97.8028
eV
Raw total energy
-97.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.9655
Total magnetisation
3.1758
μB

Additional Information

Prototype ID

AB5C12_173_spg12

Decomposition

H8Ru3 NpH5Ru Ru

Computed at

2024-02-26 10:36:05

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: agm006533780).

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 agm006533780
data_agm006533780
_cell_length_a     3.95151
_cell_length_b     5.65264
_cell_length_c     6.71504
_cell_angle_alpha  103.32874
_cell_angle_beta   107.84530
_cell_angle_gamma  89.46644
_cell_volume       138.62304
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.72445 0.84247 0.41128 1.00000
  H2 H 0.27555 0.15753 0.58872 1.00000
  H3 H 0.18796 0.13516 0.84387 1.00000
  H4 H 0.81204 0.86484 0.15613 1.00000
  H5 H 0.30847 0.64209 0.59471 1.00000
  H6 H 0.69153 0.35791 0.40529 1.00000
  H7 H 0.11989 0.54455 0.20669 1.00000
  H8 H 0.88011 0.45545 0.79331 1.00000
  H9 H 0.18527 0.78190 0.83931 1.00000
  H10 H 0.81473 0.21810 0.16069 1.00000
  H11 H 0.36147 0.04775 0.23995 1.00000
  H12 H 0.63853 0.95225 0.76005 1.00000
  Ru1 Ru 0.80063 0.65435 0.61277 1.00000
  Ru2 Ru 0.19937 0.34565 0.38723 1.00000
  Ru3 Ru 0.81208 0.15952 0.62634 1.00000
  Ru4 Ru 0.18792 0.84048 0.37366 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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