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Np(AsPd)2

Alexandria ALEX

Alex-ID: agm003399786 · Space group: Fddd (#70)

Basic Information

Formula
Np(AsPd)2
Alex-ID
agm003399786
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
198.98
ų
Cell a
5.7616
Å
Cell b
5.7616
Å
Cell c
7.5113
Å
α angle
100.96
°
β angle
100.96
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(AsPd)2
Np
2.00 · 20.0%
As
4.00 · 40.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-0.3496
eV/atom
Corrected total energy
-68.7473
eV
Raw total energy
-68.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
24.7257
Total magnetisation
8.0812
μB

Additional Information

Prototype ID

AB2C2_392_spg70

Decomposition

NpAs2Pd Np3(AsPd)4 AsPd2

Computed at

2022-02-19 15:46:29.868187

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: agm003399786).

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 agm003399786
data_agm003399786
_cell_length_a     5.76157
_cell_length_b     5.76157
_cell_length_c     7.51128
_cell_angle_alpha  100.96183
_cell_angle_beta   100.96183
_cell_angle_gamma  120.28886
_cell_volume       198.97870
_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 0.87512 0.62488 0.75000 1.00000
  Np2 Np 0.12488 0.37512 0.25000 1.00000
  As1 As 0.16340 0.33660 0.75000 1.00000
  As2 As 0.41311 0.08689 0.25000 1.00000
  As3 As 0.58689 0.91311 0.75000 1.00000
  As4 As 0.83660 0.66340 0.25000 1.00000
  Pd1 Pd 0.27470 0.02438 0.54980 1.00000
  Pd2 Pd 0.52438 0.77470 0.04980 1.00000
  Pd3 Pd 0.72530 0.97562 0.45020 1.00000
  Pd4 Pd 0.47562 0.22530 0.95020 1.00000
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