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Na(Np3S4)2

Alexandria ALEX

Alex-ID: agm006051069 · Space group: Fm-3m (#225)

Basic Information

Formula
Na(Np3S4)2
Alex-ID
agm006051069
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
334.88
ų
Cell a
7.7947
Å
Cell b
7.7947
Å
Cell c
7.7947
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Np3S4)2
Na
1.00 · 6.7%
Np
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-1.7012
eV/atom
Corrected total energy
-137.5012
eV
Raw total energy
-132.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.3903
Total magnetisation
24.3853
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

NpS NaNpS2 Np2S3

Computed at

2023-08-31 08:29:31.134203

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: agm006051069).

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 agm006051069
data_agm006051069
_cell_length_a     7.79474
_cell_length_b     7.79474
_cell_length_c     7.79474
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       334.88078
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Np4 Np 0.00000 0.00000 0.50000 1.00000
  Np5 Np 0.00000 0.50000 0.00000 1.00000
  Np6 Np 0.50000 0.00000 0.50000 1.00000
  S1 S 0.75000 0.75000 0.75000 1.00000
  S2 S 0.25000 0.25000 0.25000 1.00000
  S3 S 0.74654 0.25346 0.25346 1.00000
  S4 S 0.25346 0.74654 0.74654 1.00000
  S5 S 0.25346 0.25346 0.74654 1.00000
  S6 S 0.74654 0.74654 0.25346 1.00000
  S7 S 0.74654 0.25346 0.74654 1.00000
  S8 S 0.25346 0.74654 0.25346 1.00000
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