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NpPd7

Alexandria ALEX

Alex-ID: agm007906375 · Space group: Fmmm (#69)

Basic Information

Formula
NpPd7
Alex-ID
agm007906375
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
131.82
ų
Cell a
7.0075
Å
Cell b
6.4428
Å
Cell c
4.9075
Å
α angle
74.89
°
β angle
62.58
°
γ angle
42.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPd7
Np
1.00 · 12.5%
Pd
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.2747
eV/atom
Corrected total energy
-51.4884
eV
Raw total energy
-51.4884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.9749
Total magnetisation
2.6992
μB

Additional Information

Prototype ID

AB7_74_spg2

Decomposition

NpPd5 NpPd8

Computed at

2024-03-17 22:16:00.385399

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: agm007906375).

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 agm007906375
data_agm007906375
_cell_length_a     7.00751
_cell_length_b     6.44285
_cell_length_c     4.90747
_cell_angle_alpha  74.88584
_cell_angle_beta   62.57521
_cell_angle_gamma  42.53896
_cell_volume       131.81670
_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
  Pd1 Pd 0.37370 0.37370 0.12630 1.00000
  Pd2 Pd 0.24822 0.24822 0.75178 1.00000
  Pd3 Pd 0.12630 0.12630 0.37370 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.87370 0.87370 0.62630 1.00000
  Pd6 Pd 0.75178 0.75178 0.24822 1.00000
  Pd7 Pd 0.62630 0.62630 0.87370 1.00000
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