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Ti3Sn8

Alexandria ALEX

Alex-ID: agm007809075 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Sn8
Alex-ID
agm007809075
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.97
ų
Cell a
7.2912
Å
Cell b
7.2912
Å
Cell c
12.7262
Å
α angle
65.80
°
β angle
65.80
°
γ angle
24.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Sn8
Ti
3.00 · 27.3%
Sn
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-56.4151
eV
Raw total energy
-56.4151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.7079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_97_spg12

Decomposition

Ti2Sn3 Sn

Computed at

2024-03-08 12:49:25.125243

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: agm007809075).

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 agm007809075
data_agm007809075
_cell_length_a     7.29124
_cell_length_b     7.29124
_cell_length_c     12.72621
_cell_angle_alpha  65.79963
_cell_angle_beta   65.79963
_cell_angle_gamma  24.52946
_cell_volume       254.96833
_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 0.50000 1.00000
  Ti2 Ti 0.88892 0.88892 0.17716 1.00000
  Ti3 Ti 0.11108 0.11108 0.82284 1.00000
  Sn1 Sn 0.70531 0.70531 0.40670 1.00000
  Sn2 Sn 0.29469 0.29469 0.59330 1.00000
  Sn3 Sn 0.54426 0.54426 0.67009 1.00000
  Sn4 Sn 0.45574 0.45574 0.32991 1.00000
  Sn5 Sn 0.79687 0.79687 0.81160 1.00000
  Sn6 Sn 0.20313 0.20313 0.18840 1.00000
  Sn7 Sn 0.58787 0.58787 0.04195 1.00000
  Sn8 Sn 0.41213 0.41213 0.95805 1.00000
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