Navigation

HEAS Data Platform · Materials Science Database

NpH8Pd3

Alexandria ALEX

Alex-ID: agm007162089 · Space group: P-1 (#2)

Basic Information

Formula
NpH8Pd3
Alex-ID
agm007162089
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
107.12
ų
Cell a
4.3435
Å
Cell b
5.0953
Å
Cell c
5.9261
Å
α angle
110.77
°
β angle
88.52
°
γ angle
117.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH8Pd3
Np
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-55.6651
eV
Raw total energy
-55.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
10.4978
Total magnetisation
4.0561
μB

Additional Information

Prototype ID

AB3C8_143_spg1

Decomposition

H4Pd HPd NpH3

Computed at

2025-05-27 08:39:44

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: agm007162089).

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 agm007162089
data_agm007162089
_cell_length_a     4.34354
_cell_length_b     5.09529
_cell_length_c     5.92614
_cell_angle_alpha  110.76652
_cell_angle_beta   88.52243
_cell_angle_gamma  117.62973
_cell_volume       107.11684
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.87600 0.75037 0.45521 1.00000
  H2 H 0.93372 0.28937 0.24389 1.00000
  H3 H 0.12400 0.24963 0.54479 1.00000
  H4 H 0.62651 0.75589 0.11491 1.00000
  H5 H 0.37349 0.24411 0.88509 1.00000
  H6 H 0.35639 0.19744 0.24212 1.00000
  H7 H 0.64361 0.80256 0.75788 1.00000
  H8 H 0.06628 0.71063 0.75611 1.00000
  Pd1 Pd 0.73625 0.47435 0.16546 1.00000
  Pd2 Pd 0.26375 0.52565 0.83454 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link