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NpH8Pd2Ru

Alexandria ALEX

Alex-ID: agm007617022 · Space group: P1 (#1)

Basic Information

Formula
NpH8Pd2Ru
Alex-ID
agm007617022
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.37
ų
Cell a
4.8724
Å
Cell b
4.5714
Å
Cell c
4.5947
Å
α angle
96.07
°
β angle
84.95
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH8Pd2Ru
Np
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-59.8905
eV
Raw total energy
-59.8905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.5203
Total magnetisation
3.4948
μB

Additional Information

Prototype ID

ABC2D8_1352_spg1

Decomposition

H4Pd NpH5Ru HPd

Computed at

2024-03-16 06:59:47.066138

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: agm007617022).

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 agm007617022
data_agm007617022
_cell_length_a     4.87238
_cell_length_b     4.57144
_cell_length_c     4.59470
_cell_angle_alpha  96.06843
_cell_angle_beta   84.95227
_cell_angle_gamma  90.96115
_cell_volume       101.37043
_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 0.99458 0.47525 0.44994 1.00000
  H1 H 0.49426 0.60779 0.33393 1.00000
  H2 H 0.27395 0.15705 0.08706 1.00000
  H3 H 0.51575 0.33580 0.58817 1.00000
  H4 H 0.83854 0.26150 0.96082 1.00000
  H5 H 0.16644 0.59024 0.94844 1.00000
  H6 H 0.84984 0.95242 0.35799 1.00000
  H7 H 0.16230 0.95093 0.63592 1.00000
  H8 H 0.71713 0.78538 0.80472 1.00000
  Pd1 Pd 0.46936 0.99430 0.37832 1.00000
  Pd2 Pd 0.52413 0.46798 0.96279 1.00000
  Ru1 Ru 0.99372 0.92135 0.99190 1.00000
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