Ta2S3O11
Alexandria ALEXAlex-ID: agm007885686 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C11_7_spg18
Ta2S2O9 SO2
2025-01-05 22:51:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007885686).
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 agm007885686
data_agm007885686
_cell_length_a 3.88175
_cell_length_b 15.46928
_cell_length_c 7.80303
_cell_angle_alpha 90.00000
_cell_angle_beta 90.03076
_cell_angle_gamma 90.00000
_cell_volume 468.55503
_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
Ta1 Ta 0.66561 0.60262 0.13825 1.00000
Ta2 Ta 0.67257 0.39901 0.41644 1.00000
Ta3 Ta 0.32743 0.89901 0.58356 1.00000
Ta4 Ta 0.33439 0.10262 0.86175 1.00000
S1 S 0.58636 0.97447 0.20026 1.00000
S2 S 0.41364 0.47447 0.79974 1.00000
S3 S 0.38023 0.80044 0.00455 1.00000
S4 S 0.43255 0.19162 0.46865 1.00000
S5 S 0.56745 0.69162 0.53135 1.00000
S6 S 0.61977 0.30044 0.99545 1.00000
O1 O 0.68008 0.88762 0.10691 1.00000
O2 O 0.66826 0.12089 0.42746 1.00000
O3 O 0.33174 0.62089 0.57254 1.00000
O4 O 0.31992 0.38762 0.89309 1.00000
O5 O 0.65478 0.68387 0.32766 1.00000
O6 O 0.68432 0.34347 0.16272 1.00000
O7 O 0.31568 0.84347 0.83728 1.00000
O8 O 0.34522 0.18387 0.67234 1.00000
O9 O 0.66240 0.52330 0.91765 1.00000
O10 O 0.67195 0.44485 0.65395 1.00000
O11 O 0.84663 0.11227 0.90202 1.00000
O12 O 0.83285 0.89827 0.58465 1.00000
O13 O 0.16715 0.39827 0.41535 1.00000
O14 O 0.15337 0.61227 0.09798 1.00000
O15 O 0.35437 0.23164 0.01952 1.00000
O16 O 0.33015 0.77696 0.51117 1.00000
O17 O 0.66985 0.27696 0.48883 1.00000
O18 O 0.64563 0.73164 0.98048 1.00000
O19 O 0.34193 0.00693 0.71830 1.00000
O20 O 0.65807 0.50693 0.28170 1.00000
O21 O 0.33760 0.02330 0.08235 1.00000
O22 O 0.32805 0.94485 0.34605 1.00000
