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BaTiS2O

Alexandria ALEX

Alex-ID: agm005000804 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BaTiS2O
Alex-ID
agm005000804
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
215.27
ų
Cell a
3.7429
Å
Cell b
7.4793
Å
Cell c
7.9990
Å
α angle
105.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTiS2O
Ba
2.00 · 20.0%
Ti
2.00 · 20.0%
S
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-2.4956
eV/atom
Corrected total energy
-71.0178
eV
Raw total energy
-66.9594
eV

Electronic Structure

Indirect band gap
0.9558
eV
Direct band gap
1.0316
eV
DOS at Fermi level
-0.0086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Ba2TiS4 TiO2

Computed at

2022-07-05 00:02:59.820345

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: agm005000804).

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 agm005000804
data_agm005000804
_cell_length_a     3.74293
_cell_length_b     7.47935
_cell_length_c     7.99903
_cell_angle_alpha  105.99096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.26527
_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 0.25000 0.67879 0.30642 1.00000
  Ba2 Ba 0.75000 0.32121 0.69358 1.00000
  Ti1 Ti 0.25000 0.80632 0.81147 1.00000
  Ti2 Ti 0.75000 0.19368 0.18853 1.00000
  S1 S 0.75000 0.88210 0.63579 1.00000
  S2 S 0.75000 0.80634 0.02477 1.00000
  S3 S 0.25000 0.11790 0.36421 1.00000
  S4 S 0.25000 0.19366 0.97523 1.00000
  O1 O 0.25000 0.57003 0.70895 1.00000
  O2 O 0.75000 0.42997 0.29105 1.00000
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