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TiSO5

Alexandria ALEX

Alex-ID: agm027992173 · Space group: Cc (#9)

Basic Information

Formula
TiSO5
Alex-ID
agm027992173
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
178.48
ų
Cell a
5.2622
Å
Cell b
5.2622
Å
Cell c
7.3572
Å
α angle
70.37
°
β angle
109.63
°
γ angle
88.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSO5
Ti
2.00 · 14.3%
S
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-2.6057
eV/atom
Corrected total energy
-110.1070
eV
Raw total energy
-101.7572
eV

Electronic Structure

Indirect band gap
2.8825
eV
Direct band gap
3.0100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_57_spg9

Decomposition

TiSO5

Computed at

2025-02-21 14:09:25

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: agm027992173).

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 agm027992173
data_agm027992173
_cell_length_a     5.26224
_cell_length_b     5.26224
_cell_length_c     7.35717
_cell_angle_alpha  70.37225
_cell_angle_beta   109.62775
_cell_angle_gamma  88.45296
_cell_volume       178.48209
_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 0.99276 0.99029 0.02323 1.00000
  Ti2 Ti 0.00971 0.00724 0.52323 1.00000
  S1 S 0.36848 0.36622 0.24867 1.00000
  S2 S 0.63378 0.63152 0.74867 1.00000
  O1 O 0.06896 0.07001 0.74427 1.00000
  O2 O 0.92999 0.93104 0.24427 1.00000
  O3 O 0.33403 0.70237 0.64131 1.00000
  O4 O 0.69865 0.33171 0.84625 1.00000
  O5 O 0.72627 0.75516 0.90954 1.00000
  O6 O 0.76382 0.73001 0.59069 1.00000
  O7 O 0.26999 0.23618 0.09069 1.00000
  O8 O 0.24484 0.27373 0.40954 1.00000
  O9 O 0.29763 0.66597 0.14131 1.00000
  O10 O 0.66829 0.30135 0.34625 1.00000
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