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Ti5SnS

Alexandria ALEX

Alex-ID: agm003758201 · Space group: Immm (#71)

Basic Information

Formula
Ti5SnS
Alex-ID
agm003758201
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.88
ų
Cell a
5.7927
Å
Cell b
5.7927
Å
Cell c
9.5069
Å
α angle
65.79
°
β angle
65.79
°
γ angle
61.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5SnS
Ti
10.00 · 71.4%
Sn
2.00 · 14.3%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-0.5118
eV/atom
Corrected total energy
-102.3748
eV
Raw total energy
-101.0479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.9288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

Ti3Sn Ti2S

Computed at

2022-04-19 20:35:28.615860

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: agm003758201).

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 agm003758201
data_agm003758201
_cell_length_a     5.79269
_cell_length_b     5.79269
_cell_length_c     9.50693
_cell_angle_alpha  65.79105
_cell_angle_beta   65.79105
_cell_angle_gamma  61.24949
_cell_volume       245.88384
_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 0.05999 0.54713 0.09824 1.00000
  Ti2 Ti 0.06005 0.54709 0.59822 1.00000
  Ti3 Ti 0.54713 0.05999 0.59824 1.00000
  Ti4 Ti 0.00012 0.99988 0.25000 1.00000
  Ti5 Ti 0.45291 0.93995 0.90178 1.00000
  Ti6 Ti 0.54709 0.06005 0.09822 1.00000
  Ti7 Ti 0.99988 0.00012 0.75000 1.00000
  Ti8 Ti 0.45287 0.94001 0.40176 1.00000
  Ti9 Ti 0.93995 0.45291 0.40178 1.00000
  Ti10 Ti 0.94001 0.45287 0.90176 1.00000
  Sn1 Sn 0.50013 0.49987 0.25000 1.00000
  Sn2 Sn 0.49987 0.50013 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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