Navigation

HEAS Data Platform · Materials Science Database

Ti3Cu2SbS8

Alexandria ALEX

Alex-ID: agm040808236 · Space group: R-3m (#166)

Basic Information

Formula
Ti3Cu2SbS8
Alex-ID
agm040808236
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.04
ų
Cell a
7.3995
Å
Cell b
7.3995
Å
Cell c
7.3995
Å
α angle
56.76
°
β angle
56.76
°
γ angle
56.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Cu2SbS8
Ti
3.00 · 21.4%
Cu
2.00 · 14.3%
Sb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.2966
eV/atom
Corrected total energy
-87.2987
eV
Raw total energy
-81.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7216
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

TiCu3S4 Sb2S3 Ti2CuS4 Ti2S5

Computed at

2025-01-03 18:48:21

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: agm040808236).

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 agm040808236
data_agm040808236
_cell_length_a     7.39948
_cell_length_b     7.39948
_cell_length_c     7.39948
_cell_angle_alpha  56.75855
_cell_angle_beta   56.75855
_cell_angle_gamma  56.75855
_cell_volume       265.03967
_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 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.36827 0.36827 0.36827 1.00000
  Cu2 Cu 0.63173 0.63173 0.63173 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24420 0.24420 0.24420 1.00000
  S2 S 0.25666 0.76124 0.25666 1.00000
  S3 S 0.25666 0.25666 0.76124 1.00000
  S4 S 0.76124 0.25666 0.25666 1.00000
  S5 S 0.75580 0.75580 0.75580 1.00000
  S6 S 0.74334 0.23876 0.74334 1.00000
  S7 S 0.74334 0.74334 0.23876 1.00000
  S8 S 0.23876 0.74334 0.74334 1.00000
Get direct link