Navigation

HEAS Data Platform · Materials Science Database

NdPuSn4

Alexandria ALEX

Alex-ID: agm001189072 · Space group: F-43m (#216)

Basic Information

Formula
NdPuSn4
Alex-ID
agm001189072
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
165.22
ų
Cell a
6.1593
Å
Cell b
6.1593
Å
Cell c
6.1593
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuSn4
Nd
1.00 · 16.7%
Sn
4.00 · 66.7%
Pu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-0.2787
eV/atom
Corrected total energy
-36.7876
eV
Raw total energy
-36.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1301
eV
DOS at Fermi level
7.4164
Total magnetisation
6.9703
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

PuSn2 Nd3Sn4 Nd(PuSn4)3

Computed at

2021-05-11 08:46:33

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: agm001189072).

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 agm001189072
data_agm001189072
_cell_length_a     6.15928
_cell_length_b     6.15928
_cell_length_c     6.15928
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       165.22466
_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
  Nd1 Nd 0.25000 0.25000 0.25000 1.00000
  Sn1 Sn 0.62525 0.62525 0.12425 1.00000
  Sn2 Sn 0.62525 0.12425 0.62525 1.00000
  Sn3 Sn 0.62525 0.62525 0.62525 1.00000
  Sn4 Sn 0.12425 0.62525 0.62525 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Get direct link