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NpAl2H8Pd

Alexandria ALEX

Alex-ID: agm007598535 · Space group: C2/m (#12)

Basic Information

Formula
NpAl2H8Pd
Alex-ID
agm007598535
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.32
ų
Cell a
3.9873
Å
Cell b
3.9850
Å
Cell c
6.7860
Å
α angle
89.81
°
β angle
89.61
°
γ angle
99.58
°

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
0.2088
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-52.7983
eV
Raw total energy
-52.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
7.6017
Total magnetisation
3.7950
μB

Additional Information

Prototype ID

ABC2D8_200_spg2

Decomposition

AlH9 AlH3 NpH3 AlPd

Computed at

2024-02-10 17:12:44

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: agm007598535).

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 agm007598535
data_agm007598535
_cell_length_a     3.98731
_cell_length_b     3.98501
_cell_length_c     6.78599
_cell_angle_alpha  89.80596
_cell_angle_beta   89.60661
_cell_angle_gamma  99.58100
_cell_volume       106.31790
_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 0.44464 0.44597 0.79926 1.00000
  Al2 Al 0.55536 0.55403 0.20074 1.00000
  H1 H 0.47957 0.85737 0.37412 1.00000
  H2 H 0.71497 0.28493 0.99949 1.00000
  H3 H 0.52043 0.14263 0.62588 1.00000
  H4 H 0.14442 0.52149 0.62500 1.00000
  H5 H 0.85558 0.47851 0.37500 1.00000
  H6 H 0.77587 0.77524 0.77617 1.00000
  H7 H 0.22413 0.22476 0.22383 1.00000
  H8 H 0.28503 0.71507 0.00051 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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