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Np5(HRu)2

Alexandria ALEX

Alex-ID: agm007153100 · Space group: C2/m (#12)

Basic Information

Formula
Np5(HRu)2
Alex-ID
agm007153100
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.91
ų
Cell a
3.3542
Å
Cell b
8.3510
Å
Cell c
7.0250
Å
α angle
134.43
°
β angle
89.99
°
γ angle
101.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(HRu)2
Np
5.00 · 55.6%
H
2.00 · 22.2%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.0483
eV/atom
Corrected total energy
-90.1696
eV
Raw total energy
-90.1696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.1415
Total magnetisation
1.8112
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Np2Ru NpH3 Np

Computed at

2024-03-26 06:41:59.827454

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: agm007153100).

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 agm007153100
data_agm007153100
_cell_length_a     3.35422
_cell_length_b     8.35098
_cell_length_c     7.02505
_cell_angle_alpha  134.42881
_cell_angle_beta   89.99235
_cell_angle_gamma  101.52877
_cell_volume       134.91374
_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 0.73238 0.46424 0.34527 1.00000
  Np2 Np 0.26762 0.53576 0.65473 1.00000
  Np3 Np 0.82382 0.64829 0.16993 1.00000
  Np4 Np 0.17618 0.35171 0.83007 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  H1 H 0.84604 0.69385 0.91664 1.00000
  H2 H 0.15396 0.30615 0.08336 1.00000
  Ru1 Ru 0.54193 0.08339 0.36393 1.00000
  Ru2 Ru 0.45807 0.91661 0.63607 1.00000
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