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Np6HRu2

Alexandria ALEX

Alex-ID: agm006480342 · Space group: P2_1/c (#14)

Basic Information

Formula
Np6HRu2
Alex-ID
agm006480342
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.13
ų
Cell a
4.5025
Å
Cell b
6.5877
Å
Cell c
11.7105
Å
α angle
57.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6HRu2
Np
12.00 · 66.7%
H
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.0229
eV/atom
Corrected total energy
-199.2840
eV
Raw total energy
-199.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1184_spg14

Decomposition

Np2Ru NpH3 Np

Computed at

2024-03-04 12:19:40.338600

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: agm006480342).

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 agm006480342
data_agm006480342
_cell_length_a     4.50252
_cell_length_b     6.58772
_cell_length_c     11.71055
_cell_angle_alpha  57.55324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.12569
_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 0.89434 0.89691 0.87048 1.00000
  Np2 Np 0.38052 0.71963 0.84660 1.00000
  Np3 Np 0.31527 0.14217 0.92174 1.00000
  Np4 Np 0.81527 0.85783 0.57826 1.00000
  Np5 Np 0.88052 0.28037 0.65340 1.00000
  Np6 Np 0.39434 0.10309 0.62952 1.00000
  Np7 Np 0.10566 0.10309 0.12952 1.00000
  Np8 Np 0.61948 0.28037 0.15340 1.00000
  Np9 Np 0.68473 0.85783 0.07826 1.00000
  Np10 Np 0.18473 0.14217 0.42174 1.00000
  Np11 Np 0.11948 0.71963 0.34660 1.00000
  Np12 Np 0.60566 0.89691 0.37048 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.82830 0.45234 0.85261 1.00000
  Ru2 Ru 0.32830 0.54766 0.64739 1.00000
  Ru3 Ru 0.67170 0.45234 0.35261 1.00000
  Ru4 Ru 0.17170 0.54766 0.14739 1.00000
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