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Ti2Cr3InS8

Alexandria ALEX

Alex-ID: agm011665713 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Cr3InS8
Alex-ID
agm011665713
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.26
ų
Cell a
9.2569
Å
Cell b
9.2569
Å
Cell c
8.6288
Å
α angle
74.58
°
β angle
74.58
°
γ angle
21.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cr3InS8
Ti
2.00 · 14.3%
Cr
3.00 · 21.4%
In
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.2935
eV/atom
Corrected total energy
-98.5582
eV
Raw total energy
-93.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.5694
Total magnetisation
8.8193
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Ti3CrS6 Ti3S4 Cr5InS8 InS

Computed at

2024-04-11 00:07:55.313260

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: agm011665713).

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 agm011665713
data_agm011665713
_cell_length_a     9.25686
_cell_length_b     9.25686
_cell_length_c     8.62875
_cell_angle_alpha  74.57927
_cell_angle_beta   74.57927
_cell_angle_gamma  21.44683
_cell_volume       260.26145
_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
  Ti1 Ti 0.20747 0.20747 0.15535 1.00000
  Ti2 Ti 0.79253 0.79253 0.84465 1.00000
  Cr1 Cr 0.15882 0.15882 0.52028 1.00000
  Cr2 Cr 0.84118 0.84118 0.47972 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  S1 S 0.07665 0.07665 0.34867 1.00000
  S2 S 0.33698 0.33698 0.99482 1.00000
  S3 S 0.25989 0.25989 0.65860 1.00000
  S4 S 0.41503 0.41503 0.32976 1.00000
  S5 S 0.58497 0.58497 0.67024 1.00000
  S6 S 0.92335 0.92335 0.65133 1.00000
  S7 S 0.74011 0.74011 0.34140 1.00000
  S8 S 0.66302 0.66302 0.00518 1.00000
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