Navigation

HEAS Data Platform · Materials Science Database

NpCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007561586 · Space group: C2/m (#12)

Basic Information

Formula
NpCu(H4Pd)2
Alex-ID
agm007561586
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.61
ų
Cell a
4.5309
Å
Cell b
4.5309
Å
Cell c
6.5091
Å
α angle
80.27
°
β angle
80.27
°
γ angle
53.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu(H4Pd)2
Np
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-53.3768
eV
Raw total energy
-53.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.9431
Total magnetisation
3.9026
μB

Additional Information

Prototype ID

ABC2D8_388_spg2

Decomposition

H4Pd NpH3 Cu HPd

Computed at

2024-08-14 08:11:54.544193

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: agm007561586).

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 agm007561586
data_agm007561586
_cell_length_a     4.53090
_cell_length_b     4.53090
_cell_length_c     6.50908
_cell_angle_alpha  80.26848
_cell_angle_beta   80.26848
_cell_angle_gamma  53.59808
_cell_volume       105.60514
_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 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.72133 0.25149 0.69705 1.00000
  H2 H 0.25076 0.25076 0.60299 1.00000
  H3 H 0.31937 0.31937 0.05687 1.00000
  H4 H 0.68063 0.68063 0.94313 1.00000
  H5 H 0.74924 0.74924 0.39701 1.00000
  H6 H 0.25149 0.72133 0.69705 1.00000
  H7 H 0.74851 0.27867 0.30295 1.00000
  H8 H 0.27867 0.74851 0.30295 1.00000
  Pd1 Pd 0.31638 0.31638 0.33327 1.00000
  Pd2 Pd 0.68362 0.68362 0.66673 1.00000
Get direct link