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NpGa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007607696 · Space group: C2/m (#12)

Basic Information

Formula
NpGa(H4Pd)2
Alex-ID
agm007607696
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.75
ų
Cell a
4.2018
Å
Cell b
4.2018
Å
Cell c
6.9359
Å
α angle
72.55
°
β angle
107.45
°
γ angle
119.71
°

Composition

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

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-53.0306
eV
Raw total energy
-53.0306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
7.2601
Total magnetisation
3.8621
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

GaPd2 NpH3 H2

Computed at

2025-04-29 18:09:26

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: agm007607696).

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 agm007607696
data_agm007607696
_cell_length_a     4.20177
_cell_length_b     4.20177
_cell_length_c     6.93593
_cell_angle_alpha  72.54559
_cell_angle_beta   107.45441
_cell_angle_gamma  119.71025
_cell_volume       99.75290
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83190 0.16810 0.59698 1.00000
  H2 H 0.95199 0.57353 0.33076 1.00000
  H3 H 0.16810 0.83190 0.40302 1.00000
  H4 H 0.93129 0.06871 0.32160 1.00000
  H5 H 0.06871 0.93129 0.67840 1.00000
  H6 H 0.42647 0.04801 0.33076 1.00000
  H7 H 0.57353 0.95199 0.66924 1.00000
  H8 H 0.04801 0.42647 0.66924 1.00000
  Pd1 Pd 0.70666 0.29334 0.12817 1.00000
  Pd2 Pd 0.29334 0.70666 0.87183 1.00000
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