K2TiTeO5
Alexandria ALEXAlex-ID: agm005149753 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_288_spg36
K2TeO3 K2Ti6O13 K2Te2O5
2023-01-17 13:22:35.773492
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149753).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005149753
data_agm005149753
_cell_length_a 3.34346
_cell_length_b 7.92274
_cell_length_c 11.90411
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.18120
_cell_volume 308.23280
_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
K1 K 0.85577 0.71154 0.80160 1.00000
K2 K 0.10021 0.20043 0.66023 1.00000
K3 K 0.14423 0.28846 0.30160 1.00000
K4 K 0.89979 0.79957 0.16023 1.00000
Ti1 Ti 0.77657 0.55314 0.53703 1.00000
Ti2 Ti 0.22343 0.44686 0.03703 1.00000
Te1 Te 0.54702 0.09405 0.95209 1.00000
Te2 Te 0.45298 0.90595 0.45209 1.00000
O1 O 0.32566 0.65132 0.97885 1.00000
O2 O 0.67034 0.34068 0.92080 1.00000
O3 O 0.51785 0.03570 0.79675 1.00000
O4 O 0.27194 0.54388 0.62736 1.00000
O5 O 0.91731 0.83462 0.54926 1.00000
O6 O 0.67434 0.34868 0.47885 1.00000
O7 O 0.32966 0.65932 0.42080 1.00000
O8 O 0.48215 0.96430 0.29675 1.00000
O9 O 0.72806 0.45612 0.12736 1.00000
O10 O 0.08269 0.16538 0.04926 1.00000
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