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NiS5I3

Alexandria ALEX

Alex-ID: agm072321944 · Space group: P1 (#1)

Basic Information

Formula
NiS5I3
Alex-ID
agm072321944
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
362.26
ų
Cell a
4.3957
Å
Cell b
9.5211
Å
Cell c
8.8651
Å
α angle
101.75
°
β angle
89.96
°
γ angle
85.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiS5I3
Ni
1.00 · 11.1%
S
5.00 · 55.6%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.3183
eV/atom
Corrected total energy
-33.9359
eV
Raw total energy
-30.6186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1227_spg1

Decomposition

S5I3 Ni3S4 I

Computed at

2024-09-25 03:47:25.155457

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: agm072321944).

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 agm072321944
data_agm072321944
_cell_length_a     4.39567
_cell_length_b     9.52112
_cell_length_c     8.86510
_cell_angle_alpha  101.74568
_cell_angle_beta   89.95982
_cell_angle_gamma  85.85405
_cell_volume       362.25529
_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
  Ni1 Ni 0.87185 0.08808 0.00687 1.00000
  S1 S 0.05027 0.15144 0.23507 1.00000
  S2 S 0.69005 0.04243 0.78015 1.00000
  S3 S 0.77596 0.98724 0.19619 1.00000
  S4 S 0.07168 0.78666 0.14819 1.00000
  S5 S 0.02340 0.17674 0.81943 1.00000
  I1 I 0.72356 0.47470 0.58165 1.00000
  I2 I 0.90150 0.64891 0.35163 1.00000
  I3 I 0.89180 0.64379 0.88084 1.00000
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