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Np3Pd7Pt2

Alexandria ALEX

Alex-ID: agm024972658 · Space group: R-3m (#166)

Basic Information

Formula
Np3Pd7Pt2
Alex-ID
agm024972658
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.86
ų
Cell a
9.4736
Å
Cell b
9.4736
Å
Cell c
9.4736
Å
α angle
32.79
°
β angle
32.79
°
γ angle
32.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Pd7Pt2
Np
3.00 · 25.0%
Pd
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-91.2305
eV
Raw total energy
-91.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
32.4594
Total magnetisation
11.4812
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

NpPd2Pt NpPd3

Computed at

2025-05-17 08:51:20

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: agm024972658).

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 agm024972658
data_agm024972658
_cell_length_a     9.47356
_cell_length_b     9.47356
_cell_length_c     9.47356
_cell_angle_alpha  32.79157
_cell_angle_beta   32.79157
_cell_angle_gamma  32.79157
_cell_volume       221.85707
_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 0.00000 0.00000 1.00000
  Np2 Np 0.14324 0.14324 0.14324 1.00000
  Np3 Np 0.85676 0.85676 0.85676 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.08215 0.58644 0.58644 1.00000
  Pd3 Pd 0.58644 0.58644 0.08215 1.00000
  Pd4 Pd 0.58644 0.08215 0.58644 1.00000
  Pd5 Pd 0.91785 0.41356 0.41356 1.00000
  Pd6 Pd 0.41356 0.91785 0.41356 1.00000
  Pd7 Pd 0.41356 0.41356 0.91785 1.00000
  Pt1 Pt 0.33302 0.33302 0.33302 1.00000
  Pt2 Pt 0.66698 0.66698 0.66698 1.00000
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