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TiBiS2

Alexandria ALEX

Alex-ID: agm003139130 · Space group: Pna2_1 (#33)

Basic Information

Formula
TiBiS2
Alex-ID
agm003139130
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
422.48
ų
Cell a
6.4306
Å
Cell b
10.0127
Å
Cell c
6.5616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBiS2
S
8.00 · 50.0%
Bi
4.00 · 25.0%
Ti
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2752
eV/atom
Formation energy
-1.0231
eV/atom
Corrected total energy
-96.4925
eV
Raw total energy
-91.1848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1134_spg33

Decomposition

Ti7S12 Bi2S3 Bi

Computed at

2015-10-31 03:22:07

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: agm003139130).

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 agm003139130
data_agm003139130
_cell_length_a     6.43056
_cell_length_b     10.01266
_cell_length_c     6.56160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.48163
_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
  S1 S 0.53595 0.93490 0.23498 1.00000
  S2 S 0.46405 0.06510 0.73498 1.00000
  S3 S 0.96405 0.43490 0.73498 1.00000
  S4 S 0.03595 0.56510 0.23498 1.00000
  S5 S 0.05321 0.85616 0.52277 1.00000
  S6 S 0.94679 0.14384 0.02277 1.00000
  S7 S 0.44679 0.35616 0.02277 1.00000
  S8 S 0.55321 0.64384 0.52277 1.00000
  Bi1 Bi 0.05264 0.76837 0.93219 1.00000
  Bi2 Bi 0.94736 0.23163 0.43219 1.00000
  Bi3 Bi 0.44736 0.26837 0.43219 1.00000
  Bi4 Bi 0.55264 0.73163 0.93219 1.00000
  Ti1 Ti 0.08909 0.36643 0.05987 1.00000
  Ti2 Ti 0.91091 0.63357 0.55987 1.00000
  Ti3 Ti 0.41091 0.86643 0.55987 1.00000
  Ti4 Ti 0.58909 0.13357 0.05987 1.00000
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