Navigation

HEAS Data Platform · Materials Science Database

Np(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005672200 · Space group: C2/m (#12)

Basic Information

Formula
Np(Pd3Pt)2
Alex-ID
agm005672200
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.49
ų
Cell a
4.9276
Å
Cell b
4.1018
Å
Cell c
8.4862
Å
α angle
103.95
°
β angle
72.71
°
γ angle
114.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Pd3Pt)2
Np
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.2234
eV/atom
Corrected total energy
-58.2847
eV
Raw total energy
-58.2846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.5326
Total magnetisation
2.4526
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Np(Pd3Pt)2

Computed at

2023-07-09 04:28:52.927565

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: agm005672200).

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 agm005672200
data_agm005672200
_cell_length_a     4.92760
_cell_length_b     4.10180
_cell_length_c     8.48619
_cell_angle_alpha  103.95035
_cell_angle_beta   72.71027
_cell_angle_gamma  114.64924
_cell_volume       147.48721
_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 0.50000 1.00000
  Pd1 Pd 0.67742 0.50568 0.83409 1.00000
  Pd2 Pd 0.32258 0.49432 0.16591 1.00000
  Pd3 Pd 0.87727 0.82778 0.27835 1.00000
  Pd4 Pd 0.55643 0.83790 0.61902 1.00000
  Pd5 Pd 0.12273 0.17222 0.72165 1.00000
  Pd6 Pd 0.44357 0.16210 0.38098 1.00000
  Pt1 Pt 0.22170 0.83624 0.95032 1.00000
  Pt2 Pt 0.77830 0.16376 0.04968 1.00000
Get direct link