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Np(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm003499652 · Space group: C2/c (#15)

Basic Information

Formula
Np(Pd3Pt)2
Alex-ID
agm003499652
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
299.98
ų
Cell a
4.9400
Å
Cell b
8.0233
Å
Cell c
8.0233
Å
α angle
73.17
°
β angle
82.19
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Pd3Pt)2
Np
2.00 · 11.1%
Pd
12.00 · 66.7%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-115.5840
eV
Raw total energy
-115.5840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
29.6124
Total magnetisation
4.2350
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Np(Pd3Pt)2

Computed at

2022-03-10 12:53:33.804557

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: agm003499652).

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 agm003499652
data_agm003499652
_cell_length_a     4.93998
_cell_length_b     8.02333
_cell_length_c     8.02333
_cell_angle_alpha  73.16517
_cell_angle_beta   82.18520
_cell_angle_gamma  82.18520
_cell_volume       299.98140
_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 0.25000 0.34945 0.65055 1.00000
  Np2 Np 0.75000 0.65055 0.34945 1.00000
  Pd1 Pd 0.19341 0.73417 0.49275 1.00000
  Pd2 Pd 0.30659 0.50725 0.26583 1.00000
  Pd3 Pd 0.80659 0.26583 0.50725 1.00000
  Pd4 Pd 0.69341 0.49275 0.73417 1.00000
  Pd5 Pd 0.91090 0.04241 0.29220 1.00000
  Pd6 Pd 0.58910 0.70780 0.95759 1.00000
  Pd7 Pd 0.08910 0.95759 0.70780 1.00000
  Pd8 Pd 0.41090 0.29220 0.04241 1.00000
  Pd9 Pd 0.04152 0.82167 0.06379 1.00000
  Pd10 Pd 0.45848 0.93621 0.17833 1.00000
  Pd11 Pd 0.95848 0.17833 0.93621 1.00000
  Pd12 Pd 0.54152 0.06379 0.82167 1.00000
  Pt1 Pt 0.13998 0.59420 0.85031 1.00000
  Pt2 Pt 0.36002 0.14969 0.40580 1.00000
  Pt3 Pt 0.86002 0.40580 0.14969 1.00000
  Pt4 Pt 0.63998 0.85031 0.59420 1.00000
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