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Na8NpSn4

Alexandria ALEX

Alex-ID: agm097654033 · Space group: Pm (#6)

Basic Information

Formula
Na8NpSn4
Alex-ID
agm097654033
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
390.59
ų
Cell a
5.6017
Å
Cell b
9.1980
Å
Cell c
8.7433
Å
α angle
119.89
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8NpSn4
Na
8.00 · 61.5%
Np
1.00 · 7.7%
Sn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-39.9481
eV
Raw total energy
-39.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.5105
Total magnetisation
3.7550
μB

Additional Information

Prototype ID

AB4C8_1938_spg6

Decomposition

Na9Sn4 Np NaSn

Computed at

2025-06-17 01:35:09

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: agm097654033).

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 agm097654033
data_agm097654033
_cell_length_a     5.60170
_cell_length_b     9.19805
_cell_length_c     8.74326
_cell_angle_alpha  119.88586
_cell_angle_beta   89.98985
_cell_angle_gamma  89.99428
_cell_volume       390.58723
_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
  Na1 Na 0.88424 0.85502 0.22308 1.00000
  Na2 Na 0.38472 0.39220 0.33573 1.00000
  Na3 Na 0.88383 0.28081 0.54321 1.00000
  Na4 Na 0.38482 0.79515 0.65669 1.00000
  Na5 Na 0.38426 0.00457 0.44229 1.00000
  Na6 Na 0.38441 0.62111 0.01391 1.00000
  Na7 Na 0.88420 0.70800 0.80810 1.00000
  Na8 Na 0.38483 0.21429 0.85990 1.00000
  Np1 Np 0.88506 0.15314 0.05884 1.00000
  Sn1 Sn 0.38518 0.99675 0.08433 1.00000
  Sn2 Sn 0.88482 0.44000 0.96980 1.00000
  Sn3 Sn 0.88473 0.57096 0.36825 1.00000
  Sn4 Sn 0.88490 0.96798 0.63585 1.00000
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