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NpNb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007708774 · Space group: C2/c (#15)

Basic Information

Formula
NpNb(H3Ru)2
Alex-ID
agm007708774
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
179.32
ų
Cell a
6.0523
Å
Cell b
6.0523
Å
Cell c
4.9834
Å
α angle
82.46
°
β angle
97.54
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb(H3Ru)2
Np
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-123.9312
eV
Raw total energy
-123.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
13.0243
Total magnetisation
6.4586
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

NbH2 NbHRu3 NpH5Ru NpH3

Computed at

2025-05-27 04:10:42

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: agm007708774).

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 agm007708774
data_agm007708774
_cell_length_a     6.05230
_cell_length_b     6.05230
_cell_length_c     4.98343
_cell_angle_alpha  82.45977
_cell_angle_beta   97.54023
_cell_angle_gamma  89.26664
_cell_volume       179.31773
_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 0.56696 0.56696 0.25000 1.00000
  Np2 Np 0.43304 0.43304 0.75000 1.00000
  Nb1 Nb 0.16119 0.16119 0.25000 1.00000
  Nb2 Nb 0.83881 0.83881 0.75000 1.00000
  H1 H 0.61235 0.89356 0.42462 1.00000
  H2 H 0.89356 0.61235 0.07538 1.00000
  H3 H 0.38765 0.10644 0.57538 1.00000
  H4 H 0.10644 0.38765 0.92462 1.00000
  H5 H 0.85193 0.28416 0.30478 1.00000
  H6 H 0.28416 0.85193 0.19522 1.00000
  H7 H 0.14807 0.71584 0.69522 1.00000
  H8 H 0.71584 0.14807 0.80478 1.00000
  H9 H 0.46943 0.22622 0.15986 1.00000
  H10 H 0.22622 0.46943 0.34014 1.00000
  H11 H 0.53057 0.77378 0.84014 1.00000
  H12 H 0.77378 0.53057 0.65986 1.00000
  Ru1 Ru 0.94053 0.28661 0.66734 1.00000
  Ru2 Ru 0.28661 0.94053 0.83266 1.00000
  Ru3 Ru 0.05947 0.71339 0.33266 1.00000
  Ru4 Ru 0.71339 0.05947 0.16734 1.00000
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