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NpAsPd

Alexandria ALEX

Alex-ID: agm002253602 · Space group: Pnma (#62)

Basic Information

Formula
NpAsPd
Alex-ID
agm002253602
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
235.07
ų
Cell a
4.2247
Å
Cell b
7.0073
Å
Cell c
7.9404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAsPd
Np
4.00 · 33.3%
As
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.6072
eV/atom
Corrected total energy
-98.4190
eV
Raw total energy
-98.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
32.7556
Total magnetisation
16.0001
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

NpAsPd

Computed at

2018-10-28 21:11:56

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: agm002253602).

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 agm002253602
data_agm002253602
_cell_length_a     4.22473
_cell_length_b     7.00728
_cell_length_c     7.94045
_cell_angle_alpha  89.99658
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.06786
_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 0.75000 0.47619 0.31796 1.00000
  Np2 Np 0.25000 0.52380 0.68204 1.00000
  Np3 Np 0.75000 0.97625 0.18204 1.00000
  Np4 Np 0.25000 0.02376 0.81797 1.00000
  As1 As 0.75000 0.73457 0.87594 1.00000
  As2 As 0.25000 0.26544 0.12406 1.00000
  As3 As 0.75000 0.23454 0.62412 1.00000
  As4 As 0.25000 0.76545 0.37588 1.00000
  Pd1 Pd 0.75000 0.35175 0.94003 1.00000
  Pd2 Pd 0.25000 0.64826 0.05997 1.00000
  Pd3 Pd 0.75000 0.85169 0.55999 1.00000
  Pd4 Pd 0.25000 0.14831 0.44001 1.00000
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