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NpPd9

Alexandria ALEX

Alex-ID: agm015896022 · Space group: P-1 (#2)

Basic Information

Formula
NpPd9
Alex-ID
agm015896022
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.33
ų
Cell a
4.9265
Å
Cell b
5.7072
Å
Cell c
6.3309
Å
α angle
76.35
°
β angle
75.19
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPd9
Np
1.00 · 10.0%
Pd
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.2387
eV/atom
Corrected total energy
-62.0629
eV
Raw total energy
-62.0629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
15.4856
Total magnetisation
2.3356
μB

Additional Information

Prototype ID

AB9_55_spg2

Decomposition

NpPd10 NpPd8

Computed at

2025-02-02 23:00:37

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: agm015896022).

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 agm015896022
data_agm015896022
_cell_length_a     4.92645
_cell_length_b     5.70722
_cell_length_c     6.33087
_cell_angle_alpha  76.35295
_cell_angle_beta   75.18768
_cell_angle_gamma  73.37871
_cell_volume       162.32854
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.69951 0.79916 0.59611 1.00000
  Pd2 Pd 0.90557 0.60093 0.19706 1.00000
  Pd3 Pd 0.09443 0.39907 0.80294 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.30049 0.20084 0.40389 1.00000
  Pd6 Pd 0.30441 0.70135 0.39515 1.00000
  Pd7 Pd 0.89894 0.10279 0.20444 1.00000
  Pd8 Pd 0.69559 0.29865 0.60485 1.00000
  Pd9 Pd 0.10106 0.89721 0.79556 1.00000
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