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NpSnH5Pd

Alexandria ALEX

Alex-ID: agm098282192 · Space group: P1 (#1)

Basic Information

Formula
NpSnH5Pd
Alex-ID
agm098282192
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.37
ų
Cell a
5.2142
Å
Cell b
4.2442
Å
Cell c
4.2794
Å
α angle
99.31
°
β angle
89.49
°
γ angle
92.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSnH5Pd
Np
1.00 · 12.5%
Sn
1.00 · 12.5%
H
5.00 · 62.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2559
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-38.7597
eV
Raw total energy
-38.7597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
8.0504
Total magnetisation
4.0056
μB

Additional Information

Prototype ID

ABCD5_840_spg1

Decomposition

NpH3 SnPd H2

Computed at

2025-04-29 22:53:14

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: agm098282192).

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 agm098282192
data_agm098282192
_cell_length_a     5.21419
_cell_length_b     4.24420
_cell_length_c     4.27944
_cell_angle_alpha  99.30737
_cell_angle_beta   89.49057
_cell_angle_gamma  92.47804
_cell_volume       93.36987
_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 0.60098 0.85208 0.78761 1.00000
  Sn1 Sn 0.10335 0.81660 0.32040 1.00000
  H1 H 0.97256 0.09087 0.01603 1.00000
  H2 H 0.55456 0.41597 0.40278 1.00000
  H3 H 0.42360 0.35352 0.82230 1.00000
  H4 H 0.63334 0.54427 0.30548 1.00000
  H5 H 0.77850 0.36665 0.73060 1.00000
  Pd1 Pd 0.09977 0.36369 0.78146 1.00000
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