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Np(S2I)4

Alexandria ALEX

Alex-ID: agm098028575 · Space group: P1 (#1)

Basic Information

Formula
Np(S2I)4
Alex-ID
agm098028575
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
535.59
ų
Cell a
6.2624
Å
Cell b
12.3872
Å
Cell c
8.2390
Å
α angle
111.39
°
β angle
86.22
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(S2I)4
Np
1.00 · 7.7%
S
8.00 · 61.5%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.5745
eV/atom
Corrected total energy
-59.6292
eV
Raw total energy
-54.3215
eV

Electronic Structure

Indirect band gap
0.1901
eV
Direct band gap
0.2180
eV
DOS at Fermi level
6.3153
Total magnetisation
2.9940
μB

Additional Information

Prototype ID

AB4C8_1375_spg1

Decomposition

S5I3 NpS3 I

Computed at

2025-06-22 18:09:01

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: agm098028575).

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 agm098028575
data_agm098028575
_cell_length_a     6.26237
_cell_length_b     12.38723
_cell_length_c     8.23899
_cell_angle_alpha  111.38919
_cell_angle_beta   86.21869
_cell_angle_gamma  115.16831
_cell_volume       535.58571
_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 0.44833 0.81915 0.97116 1.00000
  S1 S 0.44530 0.99062 0.83400 1.00000
  S2 S 0.41901 0.33166 0.46402 1.00000
  S3 S 0.49551 0.79929 0.43679 1.00000
  S4 S 0.31317 0.57922 0.69747 1.00000
  S5 S 0.63434 0.07380 0.07126 1.00000
  S6 S 0.56311 0.50339 0.65834 1.00000
  S7 S 0.69039 0.92293 0.67117 1.00000
  S8 S 0.47672 0.91600 0.31736 1.00000
  I1 I 0.91816 0.81218 0.01085 1.00000
  I2 I 0.13492 0.17360 0.58285 1.00000
  I3 I 0.85988 0.53599 0.29539 1.00000
  I4 I 0.10116 0.54218 0.98935 1.00000
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