Navigation

HEAS Data Platform · Materials Science Database

Np5(CuH)2

Alexandria ALEX

Alex-ID: agm007279099 · Space group: C2/m (#12)

Basic Information

Formula
Np5(CuH)2
Alex-ID
agm007279099
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.76
ų
Cell a
2.7288
Å
Cell b
5.8530
Å
Cell c
9.1758
Å
α angle
110.94
°
β angle
81.45
°
γ angle
103.47
°

Composition

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

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
0.1822
eV/atom
Corrected total energy
-77.8629
eV
Raw total energy
-77.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.0814
Total magnetisation
3.0533
μB

Additional Information

Prototype ID

A2B2C5_826_spg1

Decomposition

Np Cu NpH3

Computed at

2024-07-18 06:33:50.297627

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: agm007279099).

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 agm007279099
data_agm007279099
_cell_length_a     2.72880
_cell_length_b     5.85297
_cell_length_c     9.17583
_cell_angle_alpha  110.93891
_cell_angle_beta   81.44927
_cell_angle_gamma  103.47389
_cell_volume       132.76144
_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 0.71315 0.24634 0.32005 1.00000
  Np2 Np 0.28685 0.75366 0.67995 1.00000
  Np3 Np 0.93411 0.62918 0.26021 1.00000
  Np4 Np 0.06589 0.37082 0.73979 1.00000
  Np5 Np 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.65475 0.79380 0.98445 1.00000
  Cu2 Cu 0.34525 0.20620 0.01555 1.00000
  H1 H 0.58865 0.85325 0.17553 1.00000
  H2 H 0.41135 0.14675 0.82447 1.00000
Get direct link