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Ti10(SnBi)3

Alexandria ALEX

Alex-ID: agm005668361 · Space group: P-62m (#189)

Basic Information

Formula
Ti10(SnBi)3
Alex-ID
agm005668361
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
317.94
ų
Cell a
5.4792
Å
Cell b
8.1856
Å
Cell c
8.1856
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10(SnBi)3
Ti
10.00 · 62.5%
Sn
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-106.1525
eV
Raw total energy
-106.1525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.3859
Total magnetisation
0.0774
μB

Additional Information

Prototype ID

A3B3C10_27_spg189

Decomposition

Ti2Sn Ti8Bi9 Ti3Sn

Computed at

2023-06-19 15:22:12.920067

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: agm005668361).

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 agm005668361
data_agm005668361
_cell_length_a     5.47917
_cell_length_b     8.18556
_cell_length_c     8.18556
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.93800
_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 0.26062 0.66667 0.33333 1.00000
  Ti2 Ti 0.26062 0.33333 0.66667 1.00000
  Ti3 Ti 0.73938 0.33333 0.66667 1.00000
  Ti4 Ti 0.73938 0.66667 0.33333 1.00000
  Ti5 Ti 0.50000 0.00000 0.74064 1.00000
  Ti6 Ti 0.50000 0.74064 0.00000 1.00000
  Ti7 Ti 0.50000 0.25936 0.25936 1.00000
  Ti8 Ti 0.00000 0.00000 0.20571 1.00000
  Ti9 Ti 0.00000 0.20571 1.00000 1.00000
  Ti10 Ti 0.00000 0.79429 0.79429 1.00000
  Sn1 Sn 0.50000 0.00000 0.37795 1.00000
  Sn2 Sn 0.50000 0.37795 0.00000 1.00000
  Sn3 Sn 0.50000 0.62205 0.62205 1.00000
  Bi1 Bi 0.00000 0.00000 0.59724 1.00000
  Bi2 Bi 0.00000 0.59724 1.00000 1.00000
  Bi3 Bi 0.00000 0.40276 0.40276 1.00000
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