K2TiSnO5
Alexandria ALEXAlex-ID: agm005149747 · 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_217_spg36
K2Ti2O5 K2TiO3 K2Sn3O7
2023-01-17 13:18:41.451008
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149747).
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 agm005149747
data_agm005149747
_cell_length_a 3.29556
_cell_length_b 6.75772
_cell_length_c 13.04438
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.11311
_cell_volume 281.73657
_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 0.83406 0.66812 0.78725 1.00000
K2 K 0.07756 0.15512 0.68010 1.00000
K3 K 0.16594 0.33188 0.28725 1.00000
K4 K 0.92244 0.84488 0.18010 1.00000
Ti1 Ti 0.51263 0.02527 0.94917 1.00000
Ti2 Ti 0.48737 0.97473 0.44917 1.00000
Sn1 Sn 0.77753 0.55506 0.52249 1.00000
Sn2 Sn 0.22247 0.44494 0.02249 1.00000
O1 O 0.37966 0.75932 0.99945 1.00000
O2 O 0.68825 0.37651 0.92477 1.00000
O3 O 0.49345 0.98691 0.81691 1.00000
O4 O 0.27419 0.54839 0.62762 1.00000
O5 O 0.94617 0.89234 0.51621 1.00000
O6 O 0.62034 0.24068 0.49945 1.00000
O7 O 0.31175 0.62349 0.42477 1.00000
O8 O 0.50655 0.01309 0.31691 1.00000
O9 O 0.72581 0.45161 0.12762 1.00000
O10 O 0.05383 0.10766 0.01621 1.00000
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