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TiInNiS3

Alexandria ALEX

Alex-ID: agm002312902 · Space group: P2_1/m (#11)

Basic Information

Formula
TiInNiS3
Alex-ID
agm002312902
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
238.07
ų
Cell a
3.5278
Å
Cell b
8.2692
Å
Cell c
8.8477
Å
α angle
112.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInNiS3
Ni
2.00 · 16.7%
S
6.00 · 50.0%
Ti
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-1.1474
eV/atom
Corrected total energy
-71.4308
eV
Raw total energy
-67.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0953
eV
DOS at Fermi level
7.8630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Ti4InS8 Ti3NiS6 In2Ni3S2 In2S3

Computed at

2019-01-13 21:54:29

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: agm002312902).

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 agm002312902
data_agm002312902
_cell_length_a     3.52780
_cell_length_b     8.26918
_cell_length_c     8.84767
_cell_angle_alpha  112.72254
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.07164
_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 0.25000 0.91202 0.39797 1.00000
  Ni2 Ni 0.75000 0.08798 0.60203 1.00000
  S1 S 0.75000 0.11698 0.86531 1.00000
  S2 S 0.25000 0.88302 0.13469 1.00000
  S3 S 0.25000 0.21268 0.54024 1.00000
  S4 S 0.75000 0.78732 0.45976 1.00000
  S5 S 0.75000 0.53046 0.85596 1.00000
  S6 S 0.25000 0.46954 0.14404 1.00000
  Ti1 Ti 0.25000 0.30725 0.83524 1.00000
  Ti2 Ti 0.75000 0.69275 0.16476 1.00000
  In1 In 0.25000 0.76752 0.76280 1.00000
  In2 In 0.75000 0.23248 0.23720 1.00000
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