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Ni(SeS3)2

Alexandria ALEX

Alex-ID: agm005673601 · Space group: P-1 (#2)

Basic Information

Formula
Ni(SeS3)2
Alex-ID
agm005673601
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.11
ų
Cell a
4.5519
Å
Cell b
12.0918
Å
Cell c
13.7768
Å
α angle
149.56
°
β angle
86.44
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(SeS3)2
Ni
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.3802
eV/atom
Corrected total energy
-40.9514
eV
Raw total energy
-36.9706
eV

Electronic Structure

Indirect band gap
0.5107
eV
Direct band gap
0.5795
eV
DOS at Fermi level
-0.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3325_spg2

Decomposition

Ni3S4 SeS7 Se

Computed at

2023-07-10 12:43:22.886651

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: agm005673601).

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 agm005673601
data_agm005673601
_cell_length_a     4.55185
_cell_length_b     12.09178
_cell_length_c     13.77682
_cell_angle_alpha  149.55556
_cell_angle_beta   86.43651
_cell_angle_gamma  116.60927
_cell_volume       240.10928
_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 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.87214 0.27400 0.93366 1.00000
  Se2 Se 0.12786 0.72600 0.06634 1.00000
  S1 S 0.15166 0.72731 0.81362 1.00000
  S2 S 0.84834 0.27269 0.18638 1.00000
  S3 S 0.83781 0.96526 0.41943 1.00000
  S4 S 0.08560 0.23259 0.04004 1.00000
  S5 S 0.16219 0.03474 0.58057 1.00000
  S6 S 0.91440 0.76741 0.95996 1.00000
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