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Np2ZnSi4Pd3

Alexandria ALEX

Alex-ID: agm033348752 · Space group: P-4m2 (#115)

Basic Information

Formula
Np2ZnSi4Pd3
Alex-ID
agm033348752
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
170.76
ų
Cell a
4.0423
Å
Cell b
4.0423
Å
Cell c
10.4502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2ZnSi4Pd3
Np
2.00 · 20.0%
Zn
1.00 · 10.0%
Si
4.00 · 40.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.5036
eV/atom
Corrected total energy
-69.4662
eV
Raw total energy
-69.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8196
Total magnetisation
7.5980
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

ZnPd NpSi2Pd

Computed at

2024-11-01 07:11:01.678811

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: agm033348752).

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 agm033348752
data_agm033348752
_cell_length_a     4.04233
_cell_length_b     4.04233
_cell_length_c     10.45016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.76034
_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 0.00000 0.50000 0.75045 1.00000
  Np2 Np 0.50000 0.00000 0.24955 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.85856 1.00000
  Si2 Si 0.00000 0.50000 0.36408 1.00000
  Si3 Si 0.00000 0.50000 0.14144 1.00000
  Si4 Si 0.50000 0.00000 0.63592 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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