TlCu2TeO6
Alexandria ALEXAlex-ID: agm004949239 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Tl(TeO3)2 Tl2TeO6 CuO
2022-07-29 17:45:02.748047
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004949239).
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 agm004949239
data_agm004949239
_cell_length_a 5.40662
_cell_length_b 5.40617
_cell_length_c 5.79626
_cell_angle_alpha 62.04139
_cell_angle_beta 62.04942
_cell_angle_gamma 59.91344
_cell_volume 123.28336
_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 0.80179 0.80243 0.59345 1.00000
Cu1 Cu 0.53041 0.52907 0.41016 1.00000
Cu2 Cu 0.01045 0.01165 0.96607 1.00000
Te1 Te 0.32097 0.32111 0.03649 1.00000
O1 O 0.58553 0.24063 0.23187 1.00000
O2 O 0.24196 0.94055 0.23361 1.00000
O3 O 0.94061 0.58329 0.23386 1.00000
O4 O 0.37332 0.71385 0.77144 1.00000
O5 O 0.71256 0.14386 0.76912 1.00000
O6 O 0.14401 0.37516 0.76914 1.00000
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