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NpAl2H8Pd

Alexandria ALEX

Alex-ID: agm007183206 · Space group: P-1 (#2)

Basic Information

Formula
NpAl2H8Pd
Alex-ID
agm007183206
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
107.75
ų
Cell a
4.1432
Å
Cell b
4.2441
Å
Cell c
6.7988
Å
α angle
78.46
°
β angle
91.46
°
γ angle
67.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2H8Pd
Np
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.1514
eV/atom
Corrected total energy
-53.3599
eV
Raw total energy
-53.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.5865
Total magnetisation
3.5304
μB

Additional Information

Prototype ID

ABC2D8_1141_spg2

Decomposition

AlH9 AlH3 NpH3 AlPd

Computed at

2025-04-29 18:03:14

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: agm007183206).

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 agm007183206
data_agm007183206
_cell_length_a     4.14319
_cell_length_b     4.24413
_cell_length_c     6.79885
_cell_angle_alpha  78.45539
_cell_angle_beta   91.45564
_cell_angle_gamma  67.77082
_cell_volume       107.75231
_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
  Al1 Al 0.39778 0.23592 0.80213 1.00000
  Al2 Al 0.60222 0.76408 0.19787 1.00000
  H1 H 0.76661 0.57485 0.45193 1.00000
  H2 H 0.83978 0.27970 0.76350 1.00000
  H3 H 0.23339 0.42515 0.54807 1.00000
  H4 H 0.18131 0.67434 0.82541 1.00000
  H5 H 0.81869 0.32566 0.17459 1.00000
  H6 H 0.54488 0.90234 0.65716 1.00000
  H7 H 0.45512 0.09766 0.34284 1.00000
  H8 H 0.16022 0.72030 0.23650 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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