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NpFe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007162071 · Space group: R-3 (#148)

Basic Information

Formula
NpFe(H4Pd)2
Alex-ID
agm007162071
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
98.80
ų
Cell a
4.5936
Å
Cell b
4.5905
Å
Cell c
6.0277
Å
α angle
67.71
°
β angle
67.70
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFe(H4Pd)2
Np
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.0401
eV/atom
Corrected total energy
-58.1879
eV
Raw total energy
-58.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
14.8481
Total magnetisation
5.3852
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

NpFeH5 H4Pd HPd

Computed at

2025-05-28 04:46:43

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: agm007162071).

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 agm007162071
data_agm007162071
_cell_length_a     4.59358
_cell_length_b     4.59047
_cell_length_c     6.02773
_cell_angle_alpha  67.70705
_cell_angle_beta   67.69569
_cell_angle_gamma  59.83604
_cell_volume       98.80386
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82212 0.82422 0.53303 1.00000
  H2 H 0.74387 0.32050 0.82448 1.00000
  H3 H 0.17788 0.17578 0.46697 1.00000
  H4 H 0.32038 0.11291 0.82913 1.00000
  H5 H 0.67962 0.88709 0.17087 1.00000
  H6 H 0.11525 0.73677 0.82879 1.00000
  H7 H 0.88475 0.26323 0.17121 1.00000
  H8 H 0.25613 0.67950 0.17552 1.00000
  Pd1 Pd 0.71793 0.71747 0.84817 1.00000
  Pd2 Pd 0.28207 0.28253 0.15183 1.00000
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