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Np(H2Pd3)2

Alexandria ALEX

Alex-ID: agm006509502 · Space group: Imm2 (#44)

Basic Information

Formula
Np(H2Pd3)2
Alex-ID
agm006509502
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.63
ų
Cell a
5.5223
Å
Cell b
5.6692
Å
Cell c
5.6713
Å
α angle
81.66
°
β angle
119.05
°
γ angle
119.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(H2Pd3)2
Np
1.00 · 9.1%
H
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.1934
eV/atom
Corrected total energy
-59.1841
eV
Raw total energy
-59.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.3150
Total magnetisation
3.7556
μB

Additional Information

Prototype ID

AB4C6_268_spg1

Decomposition

HPd NpH3 NpPd3

Computed at

2024-03-03 22:45:47.186576

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: agm006509502).

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 agm006509502
data_agm006509502
_cell_length_a     5.52230
_cell_length_b     5.66919
_cell_length_c     5.67134
_cell_angle_alpha  81.66132
_cell_angle_beta   119.05476
_cell_angle_gamma  119.11267
_cell_volume       134.62865
_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 0.77297 0.97159 0.93780 1.00000
  H1 H 0.27321 0.31611 0.59483 1.00000
  H2 H 0.76990 0.30882 0.59581 1.00000
  H3 H 0.77385 0.63630 0.27511 1.00000
  H4 H 0.27436 0.96420 0.94484 1.00000
  Pd1 Pd 0.51434 0.47296 0.43444 1.00000
  Pd2 Pd 0.03072 0.47468 0.43608 1.00000
  Pd3 Pd 0.06353 0.95342 0.53872 1.00000
  Pd4 Pd 0.48289 0.37157 0.95658 1.00000
  Pd5 Pd 0.47892 0.97159 0.34898 1.00000
  Pd6 Pd 0.06527 0.55871 0.93664 1.00000
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