KTi3FeO8
Alexandria ALEXAlex-ID: agm005257561 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D8_6_spg1
K2Ti6O13 Fe2O3
2023-05-06 14:05:22.659675
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257561).
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 agm005257561
data_agm005257561
_cell_length_a 7.33915
_cell_length_b 7.33915
_cell_length_c 10.19940
_cell_angle_alpha 46.67407
_cell_angle_beta 46.67407
_cell_angle_gamma 23.63761
_cell_volume 157.08670
_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 0.00266 0.00266 0.99883 1.00000
Ti1 Ti 0.84405 0.84405 0.82576 1.00000
Ti2 Ti 0.66310 0.66310 0.48283 1.00000
Ti3 Ti 0.33391 0.33391 0.51531 1.00000
Fe1 Fe 0.14959 0.14959 0.18466 1.00000
O1 O 0.33487 0.33487 0.70580 1.00000
O2 O 0.66726 0.66726 0.29606 1.00000
O3 O 0.95524 0.95524 0.37838 1.00000
O4 O 0.04113 0.04113 0.62492 1.00000
O5 O 0.35165 0.35165 0.94367 1.00000
O6 O 0.65805 0.65805 0.03980 1.00000
O7 O 0.70402 0.70402 0.64223 1.00000
O8 O 0.29446 0.29446 0.36174 1.00000
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