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Np4InS8

Alexandria ALEX

Alex-ID: agm097645512 · Space group: P3m1 (#156)

Basic Information

Formula
Np4InS8
Alex-ID
agm097645512
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
389.11
ų
Cell a
6.9279
Å
Cell b
8.0537
Å
Cell c
8.0528
Å
α angle
60.00
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4InS8
Np
4.00 · 30.8%
In
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-1.5861
eV/atom
Corrected total energy
-108.1710
eV
Raw total energy
-102.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
34.8227
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Np3S5 InS In2S3

Computed at

2025-06-22 16:41:17

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: agm097645512).

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 agm097645512
data_agm097645512
_cell_length_a     6.92790
_cell_length_b     8.05366
_cell_length_c     8.05280
_cell_angle_alpha  60.00134
_cell_angle_beta   89.95813
_cell_angle_gamma  90.00092
_cell_volume       389.11490
_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 0.95683 0.99993 0.00007 1.00000
  Np2 Np 0.01226 0.49877 0.00244 1.00000
  Np3 Np 0.01280 0.49877 0.49882 1.00000
  Np4 Np 0.01278 0.00243 0.49880 1.00000
  In1 In 0.47704 0.00013 0.99975 1.00000
  S1 S 0.19748 0.84263 0.84264 1.00000
  S2 S 0.19750 0.31469 0.84262 1.00000
  S3 S 0.20936 0.33347 0.33302 1.00000
  S4 S 0.19763 0.84282 0.31442 1.00000
  S5 S 0.80122 0.17617 0.64763 1.00000
  S6 S 0.82321 0.66670 0.66665 1.00000
  S7 S 0.80093 0.64749 0.17657 1.00000
  S8 S 0.80096 0.17601 0.17656 1.00000
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