TlTcO3
Alexandria ALEXAlex-ID: agm003129296 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3607_spg1
Tl3(TcO4)2 TcO2 Tl
2023-03-26 13:29:25.627440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003129296).
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
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# CIF generated by HEAS from Alexandria entry agm003129296
data_agm003129296
_cell_length_a 4.72072
_cell_length_b 8.08665
_cell_length_c 4.72012
_cell_angle_alpha 89.86203
_cell_angle_beta 106.38815
_cell_angle_gamma 90.07651
_cell_volume 172.86813
_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
Tl1 Tl 0.09899 0.32204 0.97367 1.00000
Tl2 Tl 0.56315 0.62128 0.51051 1.00000
Tc1 Tc 0.23349 0.97166 0.64470 1.00000
Tc2 Tc 0.77602 0.97168 0.18724 1.00000
O1 O 0.00536 0.78213 0.41752 1.00000
O2 O 0.50491 0.96884 0.41586 1.00000
O3 O 0.00462 0.97452 0.91607 1.00000
O4 O 0.50529 0.13391 0.91552 1.00000
O5 O 0.00588 0.16121 0.41601 1.00000
O6 O 0.50477 0.80944 0.91694 1.00000
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