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Ba2(TiS2)5

Alexandria ALEX

Alex-ID: agm007906997 · Space group: P-1 (#2)

Basic Information

Formula
Ba2(TiS2)5
Alex-ID
agm007906997
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
396.28
ų
Cell a
6.0032
Å
Cell b
7.8260
Å
Cell c
9.2020
Å
α angle
86.19
°
β angle
109.01
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(TiS2)5
Ba
2.00 · 11.8%
Ti
5.00 · 29.4%
S
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.9639
eV/atom
Corrected total energy
-117.9808
eV
Raw total energy
-111.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.1634
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

A2B5C10_17_spg12

Decomposition

Ba(TiS2)4 Ba2TiS4 Ti3S4

Computed at

2024-09-25 04:59:01.665851

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: agm007906997).

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 agm007906997
data_agm007906997
_cell_length_a     6.00324
_cell_length_b     7.82603
_cell_length_c     9.20202
_cell_angle_alpha  86.18544
_cell_angle_beta   109.00913
_cell_angle_gamma  104.16573
_cell_volume       396.27889
_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
  Ba1 Ba 0.42736 0.49197 0.71818 1.00000
  Ba2 Ba 0.57264 0.50803 0.28182 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.40360 0.99684 0.29708 1.00000
  Ti3 Ti 0.80209 0.99635 0.10190 1.00000
  Ti4 Ti 0.19791 0.00365 0.89810 1.00000
  Ti5 Ti 0.59640 0.00316 0.70292 1.00000
  S1 S 0.60231 0.80586 0.50105 1.00000
  S2 S 0.19958 0.81304 0.69725 1.00000
  S3 S 0.80724 0.81269 0.89916 1.00000
  S4 S 0.39913 0.81039 0.09096 1.00000
  S5 S 0.01365 0.80968 0.29907 1.00000
  S6 S 0.98635 0.19032 0.70093 1.00000
  S7 S 0.60087 0.18961 0.90904 1.00000
  S8 S 0.19276 0.18731 0.10084 1.00000
  S9 S 0.80042 0.18696 0.30275 1.00000
  S10 S 0.39769 0.19414 0.49895 1.00000
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