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InNi3(TeS)2

Alexandria ALEX

Alex-ID: agm011107652 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
InNi3(TeS)2
Alex-ID
agm011107652
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
173.79
ų
Cell a
6.7709
Å
Cell b
6.8361
Å
Cell c
5.6079
Å
α angle
65.06
°
β angle
66.27
°
γ angle
48.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNi3(TeS)2
In
1.00 · 12.5%
Ni
3.00 · 37.5%
Te
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.4150
eV/atom
Corrected total energy
-37.9793
eV
Raw total energy
-36.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_19_spg42

Decomposition

In2Ni3S2 Ni3S2 NiTe2 In2S3

Computed at

2024-03-08 04:49:23.272919

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: agm011107652).

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 agm011107652
data_agm011107652
_cell_length_a     6.77093
_cell_length_b     6.83605
_cell_length_c     5.60789
_cell_angle_alpha  65.05634
_cell_angle_beta   66.26877
_cell_angle_gamma  48.67489
_cell_volume       173.79375
_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 0.48130 0.48130 0.51870 1.00000
  Ni1 Ni 0.97586 0.97586 0.02414 1.00000
  Ni2 Ni 0.77721 0.77721 0.72279 1.00000
  Ni3 Ni 0.27721 0.27721 0.22279 1.00000
  Te1 Te 0.35396 0.92210 0.64604 1.00000
  Te2 Te 0.92210 0.35396 0.07790 1.00000
  S1 S 0.07976 0.63259 0.36741 1.00000
  S2 S 0.63259 0.07976 0.92024 1.00000
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