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Na5(NpI6)2

Alexandria ALEX

Alex-ID: agm005657886 · Space group: C2/m (#12)

Basic Information

Formula
Na5(NpI6)2
Alex-ID
agm005657886
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
848.52
ų
Cell a
8.8858
Å
Cell b
9.8110
Å
Cell c
11.4327
Å
α angle
105.36
°
β angle
90.00
°
γ angle
116.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(NpI6)2
Na
5.00 · 26.3%
Np
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.9835
eV/atom
Corrected total energy
-69.7646
eV
Raw total energy
-69.7646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.3134
Total magnetisation
6.9700
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Na2NpI6 NpI3 NaI

Computed at

2023-06-26 01:29:21.414696

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: agm005657886).

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 agm005657886
data_agm005657886
_cell_length_a     8.88579
_cell_length_b     9.81095
_cell_length_c     11.43271
_cell_angle_alpha  105.35783
_cell_angle_beta   90.00000
_cell_angle_gamma  116.92673
_cell_volume       848.51646
_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 0.27376 0.54752 0.58895 1.00000
  Na2 Na 0.30991 0.61982 0.27056 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.69009 0.38018 0.72944 1.00000
  Na5 Na 0.72624 0.45248 0.41105 1.00000
  Np1 Np 0.75073 1.00000 0.00000 1.00000
  Np2 Np 0.24927 0.00000 1.00000 1.00000
  I1 I 0.97327 0.94654 0.17219 1.00000
  I2 I 0.08148 0.64969 0.87273 1.00000
  I3 I 0.56821 0.64969 0.87273 1.00000
  I4 I 0.11243 0.72722 0.46185 1.00000
  I5 I 0.61479 0.72722 0.46185 1.00000
  I6 I 0.52122 0.04244 0.82114 1.00000
  I7 I 0.47878 0.95756 0.17886 1.00000
  I8 I 0.88757 0.27278 0.53815 1.00000
  I9 I 0.38521 0.27278 0.53815 1.00000
  I10 I 0.91852 0.35031 0.12727 1.00000
  I11 I 0.43179 0.35031 0.12727 1.00000
  I12 I 0.02673 0.05346 0.82781 1.00000
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