Navigation

HEAS Data Platform · Materials Science Database

NpCu2NiH8

Alexandria ALEX

Alex-ID: agm007561549 · Space group: C2/m (#12)

Basic Information

Formula
NpCu2NiH8
Alex-ID
agm007561549
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.65
ų
Cell a
4.1423
Å
Cell b
4.1423
Å
Cell c
6.3220
Å
α angle
85.04
°
β angle
85.04
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu2NiH8
Np
1.00 · 8.3%
Cu
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.0221
eV/atom
Corrected total energy
-53.2272
eV
Raw total energy
-53.2272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.6602
Total magnetisation
4.1050
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

CuH4 Np(NiH3)2 NpH3 Cu

Computed at

2024-10-15 11:02:43.150264

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: agm007561549).

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 agm007561549
data_agm007561549
_cell_length_a     4.14231
_cell_length_b     4.14231
_cell_length_c     6.32198
_cell_angle_alpha  85.03729
_cell_angle_beta   85.03729
_cell_angle_gamma  61.28491
_cell_volume       94.65454
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33939 0.33939 0.82983 1.00000
  Cu2 Cu 0.66061 0.66061 0.17017 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69898 0.20827 0.18850 1.00000
  H2 H 0.19914 0.19914 0.08081 1.00000
  H3 H 0.32783 0.32783 0.56005 1.00000
  H4 H 0.67217 0.67217 0.43995 1.00000
  H5 H 0.80086 0.80086 0.91919 1.00000
  H6 H 0.20827 0.69898 0.18850 1.00000
  H7 H 0.79173 0.30102 0.81150 1.00000
  H8 H 0.30102 0.79173 0.81150 1.00000
Get direct link