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NpGe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007454874 · Space group: C2/m (#12)

Basic Information

Formula
NpGe(H4Pd)2
Alex-ID
agm007454874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.31
ų
Cell a
4.3726
Å
Cell b
4.3726
Å
Cell c
7.7084
Å
α angle
69.47
°
β angle
69.47
°
γ angle
56.98
°

Composition

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

Energy & Stability

Energy above hull
0.3050
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-53.2028
eV
Raw total energy
-53.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.4194
Total magnetisation
3.7877
μB

Additional Information

Prototype ID

ABC2D8_1079_spg2

Decomposition

NpH3 GePd2 H2

Computed at

2024-10-14 15:02:49.876987

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: agm007454874).

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 agm007454874
data_agm007454874
_cell_length_a     4.37259
_cell_length_b     4.37259
_cell_length_c     7.70843
_cell_angle_alpha  69.46965
_cell_angle_beta   69.46965
_cell_angle_gamma  56.97679
_cell_volume       113.30846
_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 0.99999 0.99999 0.49998 1.00000
  Ge1 Ge 1.00000 1.00000 0.99999 1.00000
  H1 H 0.65273 0.65273 0.55081 1.00000
  H2 H 0.77386 0.77386 0.77918 1.00000
  H3 H 0.34726 0.34726 0.44917 1.00000
  H4 H 0.22615 0.22615 0.22082 1.00000
  H5 H 0.40121 0.92156 0.22309 1.00000
  H6 H 0.59879 0.07845 0.77692 1.00000
  H7 H 0.92156 0.40121 0.22309 1.00000
  H8 H 0.07845 0.59879 0.77692 1.00000
  Pd1 Pd 0.49174 0.49174 0.19405 1.00000
  Pd2 Pd 0.50824 0.50824 0.80599 1.00000
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