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NpH4Pd

Alexandria ALEX

Alex-ID: agm096941315 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NpH4Pd
Alex-ID
agm096941315
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
121.30
ų
Cell a
3.8093
Å
Cell b
3.8086
Å
Cell c
8.3610
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH4Pd
Np
2.00 · 16.7%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-63.1334
eV
Raw total energy
-63.1334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.9940
Total magnetisation
9.6708
μB

Additional Information

Prototype ID

ABC4_1884_spg12

Decomposition

HPd NpH3

Computed at

2025-05-27 16:59:56

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: agm096941315).

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 agm096941315
data_agm096941315
_cell_length_a     3.80930
_cell_length_b     3.80859
_cell_length_c     8.36095
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99371
_cell_angle_gamma  90.00000
_cell_volume       121.30109
_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 0.75025 0.00178 0.34634 1.00000
  Np2 Np 0.24975 0.50178 0.65366 1.00000
  H1 H 0.25016 0.00068 0.20698 1.00000
  H2 H 0.75014 0.50183 0.20680 1.00000
  H3 H 0.74984 0.50068 0.79302 1.00000
  H4 H 0.24986 0.00183 0.79320 1.00000
  H5 H 0.75213 0.98778 0.61864 1.00000
  H6 H 0.24787 0.48778 0.38136 1.00000
  H7 H 0.75006 0.00106 0.01134 1.00000
  H8 H 0.24994 0.50106 0.98866 1.00000
  Pd1 Pd 0.25004 0.00092 0.00009 1.00000
  Pd2 Pd 0.74996 0.50092 0.99991 1.00000
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