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Np4S6F

Alexandria ALEX

Alex-ID: agm003662780 · Space group: P-6m2 (#187)

Basic Information

Formula
Np4S6F
Alex-ID
agm003662780
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
227.89
ų
Cell a
3.7444
Å
Cell b
8.3831
Å
Cell c
8.3831
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4S6F
Np
4.00 · 36.4%
S
6.00 · 54.5%
F
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-1.8201
eV/atom
Corrected total energy
-97.9697
eV
Raw total energy
-93.9890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.0195
Total magnetisation
14.9987
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Np3S5 Np4F15 Np2S3

Computed at

2022-04-08 11:07:11.236554

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: agm003662780).

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 agm003662780
data_agm003662780
_cell_length_a     3.74439
_cell_length_b     8.38311
_cell_length_c     8.38311
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.88786
_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 0.50000 0.82345 0.64690 1.00000
  Np2 Np 0.50000 0.35310 0.17655 1.00000
  Np3 Np 0.50000 0.82345 0.17655 1.00000
  Np4 Np 0.00000 0.33333 0.66667 1.00000
  S1 S 0.00000 0.54049 0.08097 1.00000
  S2 S 0.50000 0.61405 0.80702 1.00000
  S3 S 0.00000 0.54049 0.45951 1.00000
  S4 S 0.00000 0.91903 0.45951 1.00000
  S5 S 0.50000 0.19298 0.80702 1.00000
  S6 S 0.50000 0.19298 0.38596 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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