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Ti(BSe3)2

Alexandria ALEX

Alex-ID: agm003499331 · Space group: C2/c (#15)

Basic Information

Formula
Ti(BSe3)2
Alex-ID
agm003499331
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
391.07
ų
Cell a
6.4264
Å
Cell b
7.9166
Å
Cell c
7.9166
Å
α angle
79.27
°
β angle
83.24
°
γ angle
83.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(BSe3)2
Ti
2.00 · 11.1%
B
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-89.3995
eV
Raw total energy
-89.3995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1182
eV
DOS at Fermi level
2.6673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_700_spg15

Decomposition

BSe2 TiSe2

Computed at

2022-02-23 11:55:03.966818

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: agm003499331).

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 agm003499331
data_agm003499331
_cell_length_a     6.42637
_cell_length_b     7.91664
_cell_length_c     7.91664
_cell_angle_alpha  79.27352
_cell_angle_beta   83.24025
_cell_angle_gamma  83.24025
_cell_volume       391.07431
_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 0.25000 0.12387 0.87613 1.00000
  Ti2 Ti 0.75000 0.87613 0.12387 1.00000
  B1 B 0.13842 0.65491 0.78877 1.00000
  B2 B 0.36158 0.21123 0.34509 1.00000
  B3 B 0.86158 0.34509 0.21123 1.00000
  B4 B 0.63842 0.78877 0.65491 1.00000
  Se1 Se 0.35361 0.73220 0.58006 1.00000
  Se2 Se 0.14639 0.41994 0.26780 1.00000
  Se3 Se 0.64639 0.26780 0.41994 1.00000
  Se4 Se 0.85361 0.58006 0.73220 1.00000
  Se5 Se 0.80742 0.89419 0.42886 1.00000
  Se6 Se 0.69258 0.57114 0.10581 1.00000
  Se7 Se 0.19258 0.10581 0.57114 1.00000
  Se8 Se 0.30742 0.42886 0.89419 1.00000
  Se9 Se 0.10526 0.82462 0.95925 1.00000
  Se10 Se 0.39474 0.04075 0.17538 1.00000
  Se11 Se 0.89474 0.17538 0.04075 1.00000
  Se12 Se 0.60526 0.95925 0.82462 1.00000
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