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Np(H3Pd)2

Alexandria ALEX

Alex-ID: agm006608949 · Space group: C2/m (#12)

Basic Information

Formula
Np(H3Pd)2
Alex-ID
agm006608949
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.20
ų
Cell a
4.8654
Å
Cell b
4.8654
Å
Cell c
6.3366
Å
α angle
60.71
°
β angle
60.71
°
γ angle
46.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(H3Pd)2
Np
1.00 · 11.1%
H
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-43.9064
eV
Raw total energy
-43.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.4877
Total magnetisation
4.0071
μB

Additional Information

Prototype ID

AB2C6_570_spg12

Decomposition

H4Pd HPd NpH3

Computed at

2024-02-28 15:23:14.723113

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: agm006608949).

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 agm006608949
data_agm006608949
_cell_length_a     4.86541
_cell_length_b     4.86541
_cell_length_c     6.33662
_cell_angle_alpha  60.71459
_cell_angle_beta   60.71459
_cell_angle_gamma  46.57066
_cell_volume       92.20334
_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
  H1 H 0.70478 0.70478 0.92093 1.00000
  H2 H 0.29522 0.29522 0.07907 1.00000
  H3 H 0.97930 0.97930 0.16593 1.00000
  H4 H 0.33265 0.33265 0.56424 1.00000
  H5 H 0.02070 0.02070 0.83407 1.00000
  H6 H 0.66735 0.66735 0.43576 1.00000
  Pd1 Pd 0.19137 0.19137 0.88966 1.00000
  Pd2 Pd 0.80863 0.80863 0.11034 1.00000
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