TiCuO3F
Alexandria ALEXAlex-ID: agm002171302 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_25_spg2
Cu5O6 TiO2 TiF4 TiO4
2018-06-15 01:03:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002171302).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm002171302
data_agm002171302
_cell_length_a 3.75169
_cell_length_b 6.48253
_cell_length_c 6.68868
_cell_angle_alpha 63.35876
_cell_angle_beta 78.63489
_cell_angle_gamma 85.74328
_cell_volume 142.53122
_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
F1 F 0.14447 0.25864 0.13866 1.00000
F2 F 0.85553 0.74136 0.86135 1.00000
O1 O 0.24127 0.85930 0.09635 1.00000
O2 O 0.75873 0.14070 0.90365 1.00000
O3 O 0.31407 0.11189 0.58693 1.00000
O4 O 0.28755 0.51203 0.68405 1.00000
O5 O 0.68592 0.88811 0.41307 1.00000
O6 O 0.71245 0.48797 0.31595 1.00000
Cu1 Cu 0.71546 0.19657 0.35322 1.00000
Cu2 Cu 0.28454 0.80343 0.64678 1.00000
Ti1 Ti 0.73007 0.78969 0.15695 1.00000
Ti2 Ti 0.26993 0.21030 0.84306 1.00000
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