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In(Ni4S3)2

Alexandria ALEX

Alex-ID: agm072484730 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In(Ni4S3)2
Alex-ID
agm072484730
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.28
ų
Cell a
5.8162
Å
Cell b
6.5297
Å
Cell c
6.5059
Å
α angle
107.31
°
β angle
88.59
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Ni4S3)2
In
1.00 · 6.7%
Ni
8.00 · 53.3%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-81.8083
eV
Raw total energy
-77.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_87_spg148

Decomposition

In2Ni3S2 In2S3 Ni3S2

Computed at

2024-10-07 09:28:35.879627

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: agm072484730).

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 agm072484730
data_agm072484730
_cell_length_a     5.81621
_cell_length_b     6.52971
_cell_length_c     6.50595
_cell_angle_alpha  107.30717
_cell_angle_beta   88.59137
_cell_angle_gamma  106.03100
_cell_volume       226.27692
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.74661 0.66350 0.68352 1.00000
  Ni2 Ni 0.25339 0.33650 0.31648 1.00000
  Ni3 Ni 0.83301 0.29092 0.51479 1.00000
  Ni4 Ni 0.11232 0.57037 0.83897 1.00000
  Ni5 Ni 0.56948 0.90108 0.31360 1.00000
  Ni6 Ni 0.16699 0.70908 0.48521 1.00000
  Ni7 Ni 0.88768 0.42963 0.16103 1.00000
  Ni8 Ni 0.43052 0.09892 0.68640 1.00000
  S1 S 0.43576 0.79400 0.74704 1.00000
  S2 S 0.83139 0.75245 0.39110 1.00000
  S3 S 0.70829 0.40865 0.85065 1.00000
  S4 S 0.56424 0.20600 0.25296 1.00000
  S5 S 0.16861 0.24755 0.60890 1.00000
  S6 S 0.29171 0.59135 0.14935 1.00000
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