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Ti6Sn3B

Alexandria ALEX

Alex-ID: agm003581069 · Space group: C2/m (#12)

Basic Information

Formula
Ti6Sn3B
Alex-ID
agm003581069
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.13
ų
Cell a
7.0327
Å
Cell b
5.8080
Å
Cell c
5.8080
Å
α angle
60.12
°
β angle
72.00
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Sn3B
Ti
6.00 · 60.0%
Sn
3.00 · 30.0%
B
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2896
eV/atom
Formation energy
-0.1736
eV/atom
Corrected total energy
-67.7918
eV
Raw total energy
-67.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.1266
Total magnetisation
0.0315
μB

Additional Information

Prototype ID

AB3C6_348_spg12

Decomposition

Ti10Sn6B Ti3B4 Ti3Sn

Computed at

2022-03-28 00:56:21.884819

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: agm003581069).

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 agm003581069
data_agm003581069
_cell_length_a     7.03273
_cell_length_b     5.80796
_cell_length_c     5.80796
_cell_angle_alpha  60.11699
_cell_angle_beta   71.99629
_cell_angle_gamma  71.99629
_cell_volume       192.12761
_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 0.38022 0.14311 0.64556 1.00000
  Ti2 Ti 0.61978 0.35444 0.85689 1.00000
  Ti3 Ti 0.61978 0.85689 0.35444 1.00000
  Ti4 Ti 0.38022 0.64556 0.14311 1.00000
  Ti5 Ti 0.21234 0.68377 0.68377 1.00000
  Ti6 Ti 0.78766 0.31623 0.31623 1.00000
  Sn1 Sn 0.24139 0.19508 0.19508 1.00000
  Sn2 Sn 0.75861 0.80492 0.80492 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
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