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Li(NpPd4)2

Alexandria ALEX

Alex-ID: agm005991031 · Space group: Immm (#71)

Basic Information

Formula
Li(NpPd4)2
Alex-ID
agm005991031
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.93
ų
Cell a
4.0482
Å
Cell b
8.0505
Å
Cell c
7.4884
Å
α angle
122.52
°
β angle
105.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NpPd4)2
Li
1.00 · 9.1%
Np
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-72.4207
eV
Raw total energy
-72.4207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
25.3850
Total magnetisation
6.4907
μB

Additional Information

Prototype ID

AB2C8_1409_spg71

Decomposition

LiNpPd6 NpPd3 LiPd

Computed at

2023-10-20 16:58:59

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: agm005991031).

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 agm005991031
data_agm005991031
_cell_length_a     4.04823
_cell_length_b     8.05047
_cell_length_c     7.48841
_cell_angle_alpha  122.51552
_cell_angle_beta   105.68211
_cell_angle_gamma  90.00001
_cell_volume       194.93380
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.15196 0.65196 0.30392 1.00000
  Np2 Np 0.84804 0.34804 0.69608 1.00000
  Pd1 Pd 0.66059 0.91451 0.32118 1.00000
  Pd2 Pd 0.33941 0.59333 0.67883 1.00000
  Pd3 Pd 0.17720 0.17720 0.35440 1.00000
  Pd4 Pd 0.00000 0.23167 1.00000 1.00000
  Pd5 Pd 0.82280 0.82280 0.64560 1.00000
  Pd6 Pd 0.66059 0.40666 0.32117 1.00000
  Pd7 Pd 0.33941 0.08549 0.67882 1.00000
  Pd8 Pd 1.00000 0.76833 0.00000 1.00000
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