Navigation

HEAS Data Platform · Materials Science Database

Np(PdPb3)4

Alexandria ALEX

Alex-ID: agm099634497 · Space group: P1 (#1)

Basic Information

Formula
Np(PdPb3)4
Alex-ID
agm099634497
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
459.24
ų
Cell a
6.2926
Å
Cell b
7.2340
Å
Cell c
10.2629
Å
α angle
92.64
°
β angle
97.26
°
γ angle
96.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(PdPb3)4
Np
1.00 · 5.9%
Pd
4.00 · 23.5%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.0427
eV/atom
Corrected total energy
-78.9372
eV
Raw total energy
-78.9372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
18.6309
Total magnetisation
4.3832
μB

Additional Information

Prototype ID

AB4C12_1761_spg1

Decomposition

PdPb4 NpPd3 Np

Computed at

2025-04-22 13:22:09

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: agm099634497).

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 agm099634497
data_agm099634497
_cell_length_a     6.29256
_cell_length_b     7.23403
_cell_length_c     10.26288
_cell_angle_alpha  92.64482
_cell_angle_beta   97.25580
_cell_angle_gamma  96.84537
_cell_volume       459.23883
_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 0.64092 0.29104 0.56768 1.00000
  Pd1 Pd 0.18310 0.04908 0.03434 1.00000
  Pd2 Pd 0.29954 0.82126 0.47312 1.00000
  Pd3 Pd 0.17342 0.47428 0.04468 1.00000
  Pd4 Pd 0.94346 0.50916 0.43316 1.00000
  Pb1 Pb 0.39118 0.98483 0.75446 1.00000
  Pb2 Pb 0.46068 0.05947 0.28316 1.00000
  Pb3 Pb 0.26897 0.54173 0.67352 1.00000
  Pb4 Pb 0.43731 0.53172 0.30930 1.00000
  Pb5 Pb 0.53971 0.33517 0.97181 1.00000
  Pb6 Pb 0.09470 0.14979 0.49617 1.00000
  Pb7 Pb 0.49882 0.78821 0.03019 1.00000
  Pb8 Pb 0.76109 0.79837 0.56445 1.00000
  Pb9 Pb 0.95646 0.20394 0.82753 1.00000
  Pb10 Pb 0.92411 0.24601 0.19484 1.00000
  Pb11 Pb 0.94092 0.70899 0.87571 1.00000
  Pb12 Pb 0.98561 0.75694 0.21586 1.00000
Get direct link