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Np2FeSi4Pd3

Alexandria ALEX

Alex-ID: agm034507811 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Np2FeSi4Pd3
Alex-ID
agm034507811
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
165.14
ų
Cell a
4.0193
Å
Cell b
4.0193
Å
Cell c
10.2223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2FeSi4Pd3
Np
2.00 · 20.0%
Fe
1.00 · 10.0%
Si
4.00 · 40.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.5114
eV/atom
Corrected total energy
-76.7285
eV
Raw total energy
-76.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5433
Total magnetisation
7.4415
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

Np(SiPd)2 NpSiPd FeSi

Computed at

2025-03-24 09:12:52

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: agm034507811).

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 agm034507811
data_agm034507811
_cell_length_a     4.01931
_cell_length_b     4.01931
_cell_length_c     10.22226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.13932
_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 0.75683 1.00000
  Np2 Np 0.00000 0.50000 0.24317 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.87165 1.00000
  Si2 Si 0.50000 0.00000 0.35828 1.00000
  Si3 Si 0.50000 0.00000 0.12835 1.00000
  Si4 Si 0.00000 0.50000 0.64172 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
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