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Ti12Bi4S

Alexandria ALEX

Alex-ID: agm099696743 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti12Bi4S
Alex-ID
agm099696743
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
317.85
ų
Cell a
8.2900
Å
Cell b
8.2900
Å
Cell c
4.6250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12Bi4S
Ti
12.00 · 70.6%
Bi
4.00 · 23.5%
S
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-118.8033
eV
Raw total energy
-118.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
24.2112
Total magnetisation
0.0507
μB

Additional Information

Prototype ID

AB4C12_503_spg1

Decomposition

Ti2Bi Ti3S Ti3Bi

Computed at

2025-04-21 12:06:11

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: agm099696743).

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 agm099696743
data_agm099696743
_cell_length_a     8.29000
_cell_length_b     8.29000
_cell_length_c     4.62504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.85178
_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 0.70989 0.50000 1.00000
  Ti2 Ti 0.50000 0.73599 0.50000 1.00000
  Ti3 Ti 0.00000 0.29011 0.50000 1.00000
  Ti4 Ti 0.50000 0.26401 0.50000 1.00000
  Ti5 Ti 0.70989 0.00000 0.50000 1.00000
  Ti6 Ti 0.29011 0.00000 0.50000 1.00000
  Ti7 Ti 0.73599 0.50000 0.50000 1.00000
  Ti8 Ti 0.26401 0.50000 0.50000 1.00000
  Ti9 Ti 0.00000 0.00000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.00000 1.00000
  Ti11 Ti 0.00000 0.50000 0.00000 1.00000
  Ti12 Ti 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74569 0.74569 0.00000 1.00000
  Bi2 Bi 0.25431 0.74569 0.00000 1.00000
  Bi3 Bi 0.74569 0.25431 0.00000 1.00000
  Bi4 Bi 0.25431 0.25431 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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