Navigation

HEAS Data Platform · Materials Science Database

Np(S3I)2

Alexandria ALEX

Alex-ID: agm005776074 · Space group: P-1 (#2)

Basic Information

Formula
Np(S3I)2
Alex-ID
agm005776074
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.58
ų
Cell a
4.4956
Å
Cell b
9.5887
Å
Cell c
9.1086
Å
α angle
122.59
°
β angle
83.44
°
γ angle
94.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(S3I)2
Np
1.00 · 11.1%
S
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-0.6632
eV/atom
Corrected total energy
-46.7741
eV
Raw total energy
-42.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.4997
Total magnetisation
3.6740
μB

Additional Information

Prototype ID

AB2C6_3211_spg2

Decomposition

S5I3 NpS3 I

Computed at

2023-07-09 20:22:06.049554

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: agm005776074).

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 agm005776074
data_agm005776074
_cell_length_a     4.49559
_cell_length_b     9.58867
_cell_length_c     9.10858
_cell_angle_alpha  122.59236
_cell_angle_beta   83.43610
_cell_angle_gamma  94.46259
_cell_volume       328.57965
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80131 0.62419 0.35082 1.00000
  S2 S 0.19869 0.37581 0.64918 1.00000
  S3 S 0.05155 0.69463 0.70949 1.00000
  S4 S 0.89850 0.25375 0.48482 1.00000
  S5 S 0.10150 0.74625 0.51518 1.00000
  S6 S 0.94845 0.30537 0.29051 1.00000
  I1 I 0.44991 0.87694 0.14059 1.00000
  I2 I 0.55009 0.12306 0.85941 1.00000
Get direct link