Navigation

HEAS Data Platform · Materials Science Database

NpCu(H2Ru)4

Alexandria ALEX

Alex-ID: agm006889736 · Space group: R3m (#160)

Basic Information

Formula
NpCu(H2Ru)4
Alex-ID
agm006889736
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.73
ų
Cell a
5.6553
Å
Cell b
5.6553
Å
Cell c
5.6553
Å
α angle
59.60
°
β angle
59.60
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu(H2Ru)4
Np
1.00 · 7.1%
Cu
1.00 · 7.1%
H
8.00 · 57.1%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
0.1107
eV/atom
Corrected total energy
-78.5723
eV
Raw total energy
-78.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6185
Total magnetisation
1.5890
μB

Additional Information

Prototype ID

ABC4D8_88_spg160

Decomposition

CuH4 NpH5Ru Ru Cu

Computed at

2024-03-16 02:46:51.928879

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: agm006889736).

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 agm006889736
data_agm006889736
_cell_length_a     5.65530
_cell_length_b     5.65530
_cell_length_c     5.65530
_cell_angle_alpha  59.59942
_cell_angle_beta   59.59942
_cell_angle_gamma  59.59942
_cell_volume       126.73020
_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 0.99724 0.99724 0.99724 1.00000
  Cu1 Cu 0.35405 0.35405 0.35405 1.00000
  H1 H 0.28885 0.75875 0.28885 1.00000
  H2 H 0.28885 0.28885 0.75875 1.00000
  H3 H 0.75875 0.28885 0.28885 1.00000
  H4 H 0.23002 0.23002 0.23002 1.00000
  H5 H 0.70442 0.26640 0.70442 1.00000
  H6 H 0.70442 0.70442 0.26640 1.00000
  H7 H 0.26640 0.70442 0.70442 1.00000
  H8 H 0.76884 0.76884 0.76884 1.00000
  Ru1 Ru 0.64421 0.64421 0.64421 1.00000
  Ru2 Ru 0.99837 0.49722 0.99837 1.00000
  Ru3 Ru 0.99837 0.99837 0.49722 1.00000
  Ru4 Ru 0.49722 0.99837 0.99837 1.00000
Get direct link