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Ti2InS

Alexandria ALEX

Alex-ID: agm002884809 · Space group: I-42d (#122)

Basic Information

Formula
Ti2InS
Alex-ID
agm002884809
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
195.18
ų
Cell a
5.3840
Å
Cell b
5.3840
Å
Cell c
7.7352
Å
α angle
69.63
°
β angle
69.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2InS
S
2.00 · 25.0%
Ti
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8737
eV/atom
Formation energy
-0.1155
eV/atom
Corrected total energy
-46.2975
eV
Raw total energy
-44.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.7988
Total magnetisation
1.2720
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ti2S Ti2In5 TiS

Computed at

2016-12-17 02:48:20

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: agm002884809).

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 agm002884809
data_agm002884809
_cell_length_a     5.38397
_cell_length_b     5.38397
_cell_length_c     7.73518
_cell_angle_alpha  69.63383
_cell_angle_beta   69.63383
_cell_angle_gamma  90.00000
_cell_volume       195.18394
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.52942 0.12500 0.25000 1.00000
  Ti2 Ti 0.22058 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.47058 0.75000 1.00000
  Ti4 Ti 0.87500 0.77942 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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