TiSO5
Alexandria ALEXAlex-ID: agm027992173 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_57_spg9
TiSO5
2025-02-21 14:09:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027992173).
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
@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…
# 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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