Navigation

HEAS Data Platform · Materials Science Database

NpBiPd6

Alexandria ALEX

Alex-ID: agm005772540 · Space group: P4/mmm (#123)

Basic Information

Formula
NpBiPd6
Alex-ID
agm005772540
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.10
ų
Cell a
4.1468
Å
Cell b
4.1468
Å
Cell c
8.2637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpBiPd6
Np
1.00 · 12.5%
Bi
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.3355
eV/atom
Corrected total energy
-50.6626
eV
Raw total energy
-50.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3239
Total magnetisation
3.3128
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

BiPd3 NpPd3

Computed at

2023-07-25 01:05:24.834298

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: agm005772540).

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 agm005772540
data_agm005772540
_cell_length_a     4.14680
_cell_length_b     4.14680
_cell_length_c     8.26375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.10317
_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 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.25591 1.00000
  Pd4 Pd 0.50000 0.00000 0.74409 1.00000
  Pd5 Pd 0.00000 0.50000 0.25591 1.00000
  Pd6 Pd 0.00000 0.50000 0.74409 1.00000
Get direct link