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Np2CuPd8

Alexandria ALEX

Alex-ID: agm005990132 · Space group: Immm (#71)

Basic Information

Formula
Np2CuPd8
Alex-ID
agm005990132
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.09
ų
Cell a
4.1271
Å
Cell b
7.9341
Å
Cell c
7.4494
Å
α angle
122.18
°
β angle
106.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2CuPd8
Np
2.00 · 18.2%
Pd
8.00 · 72.7%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.2173
eV/atom
Corrected total energy
-73.9745
eV
Raw total energy
-73.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
25.2260
Total magnetisation
6.6185
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

NpPd5 NpCu2Pd5 NpPd3

Computed at

2023-10-13 01:46:56.546021

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: agm005990132).

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 agm005990132
data_agm005990132
_cell_length_a     4.12712
_cell_length_b     7.93407
_cell_length_c     7.44935
_cell_angle_alpha  122.17743
_cell_angle_beta   106.08197
_cell_angle_gamma  90.00000
_cell_volume       195.09107
_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 0.14987 0.64987 0.29974 1.00000
  Np2 Np 0.85013 0.35013 0.70026 1.00000
  Pd1 Pd 0.65770 0.91619 0.31540 1.00000
  Pd2 Pd 0.34230 0.60079 0.68459 1.00000
  Pd3 Pd 0.18315 0.18314 0.36629 1.00000
  Pd4 Pd 0.00000 0.22009 0.00000 1.00000
  Pd5 Pd 0.81685 0.81686 0.63371 1.00000
  Pd6 Pd 0.65770 0.39921 0.31541 1.00000
  Pd7 Pd 0.34230 0.08381 0.68460 1.00000
  Pd8 Pd 1.00000 0.77991 1.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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