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Ti5S8

Alexandria ALEX

Alex-ID: agm005253366 · Space group: Pm (#6)

Basic Information

Formula
Ti5S8
Alex-ID
agm005253366
Elements
2
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
246.47
ų
Cell a
3.4148
Å
Cell b
5.9451
Å
Cell c
12.2751
Å
α angle
81.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5S8
Ti
5.00 · 38.5%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-1.7715
eV/atom
Corrected total energy
-95.5244
eV
Raw total energy
-90.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
8.8235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8_39_spg6

Decomposition

Ti7S12 Ti3S4

Computed at

2023-05-06 14:46:16.271287

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: agm005253366).

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 agm005253366
data_agm005253366
_cell_length_a     3.41475
_cell_length_b     5.94513
_cell_length_c     12.27506
_cell_angle_alpha  81.51419
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.46943
_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 0.99017 0.99172 1.00000
  Ti2 Ti 0.50000 0.50803 0.99232 1.00000
  Ti3 Ti 0.00000 0.50225 0.51265 1.00000
  Ti4 Ti 0.50000 0.00497 0.50532 1.00000
  Ti5 Ti 0.50000 0.58509 0.73641 1.00000
  S1 S 0.50000 0.69944 0.39546 1.00000
  S2 S 0.00000 0.20442 0.39125 1.00000
  S3 S 0.50000 0.28357 0.63131 1.00000
  S4 S 0.00000 0.80593 0.63237 1.00000
  S5 S 0.00000 0.37234 0.86507 1.00000
  S6 S 0.50000 0.86927 0.86813 1.00000
  S7 S 0.00000 0.63055 0.10976 1.00000
  S8 S 0.50000 0.13255 0.10251 1.00000
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