Navigation

HEAS Data Platform · Materials Science Database

NpSnPd2

Alexandria ALEX

Alex-ID: agm005774399 · Space group: P2_1/m (#11)

Basic Information

Formula
NpSnPd2
Alex-ID
agm005774399
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
163.62
ų
Cell a
5.1709
Å
Cell b
4.6512
Å
Cell c
6.8876
Å
α angle
90.00
°
β angle
98.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSnPd2
Np
2.00 · 25.0%
Sn
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.3718
eV/atom
Corrected total energy
-57.6326
eV
Raw total energy
-57.6326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
19.9828
Total magnetisation
7.6670
μB

Additional Information

Prototype ID

ABC2_929_spg11

Decomposition

SnPd2 NpSnPd NpPd3

Computed at

2023-07-13 07:49:33.115011

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: agm005774399).

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 agm005774399
data_agm005774399
_cell_length_a     5.17094
_cell_length_b     4.65121
_cell_length_c     6.88764
_cell_angle_alpha  90.00000
_cell_angle_beta   98.98760
_cell_angle_gamma  90.00000
_cell_volume       163.62161
_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 0.80598 0.25000 0.78172 1.00000
  Np2 Np 0.19402 0.75000 0.21828 1.00000
  Sn1 Sn 0.25172 0.75000 0.71398 1.00000
  Sn2 Sn 0.74828 0.25000 0.28602 1.00000
  Pd1 Pd 0.29887 0.25000 0.48498 1.00000
  Pd2 Pd 0.70113 0.75000 0.51502 1.00000
  Pd3 Pd 0.33523 0.25000 0.95327 1.00000
  Pd4 Pd 0.66477 0.75000 0.04673 1.00000
Get direct link