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Ti3In2(CuS4)2

Alexandria ALEX

Alex-ID: agm009209263 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ti3In2(CuS4)2
Alex-ID
agm009209263
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.30
ų
Cell a
7.3373
Å
Cell b
7.3373
Å
Cell c
13.2988
Å
α angle
67.21
°
β angle
67.21
°
γ angle
27.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3In2(CuS4)2
Ti
3.00 · 20.0%
In
2.00 · 13.3%
Cu
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-1.2356
eV/atom
Corrected total energy
-89.0971
eV
Raw total energy
-83.7894
eV

Electronic Structure

Indirect band gap
0.0899
eV
Direct band gap
0.1797
eV
DOS at Fermi level
1.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

Ti2CuS4 InS Cu

Computed at

2024-04-24 13:36:49.684870

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: agm009209263).

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 agm009209263
data_agm009209263
_cell_length_a     7.33730
_cell_length_b     7.33730
_cell_length_c     13.29875
_cell_angle_alpha  67.20838
_cell_angle_beta   67.20838
_cell_angle_gamma  27.71282
_cell_volume       305.29598
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.15999 0.15999 0.62258 1.00000
  Ti3 Ti 0.84001 0.84001 0.37742 1.00000
  In1 In 0.15734 0.15734 0.22278 1.00000
  In2 In 0.84266 0.84266 0.77722 1.00000
  Cu1 Cu 0.54609 0.54609 0.80108 1.00000
  Cu2 Cu 0.45391 0.45391 0.19892 1.00000
  S1 S 0.14620 0.14620 0.81152 1.00000
  S2 S 0.85380 0.85380 0.18848 1.00000
  S3 S 0.20926 0.20926 0.41931 1.00000
  S4 S 0.79074 0.79074 0.58069 1.00000
  S5 S 0.53382 0.53382 0.63690 1.00000
  S6 S 0.46618 0.46618 0.36310 1.00000
  S7 S 0.40170 0.40170 0.95463 1.00000
  S8 S 0.59830 0.59830 0.04537 1.00000
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