YbTiClO3
Alexandria ALEXAlex-ID: agm005243370 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_143_spg12
Cl2O YbTiO3 TiO2 YbCl2
2023-05-05 07:26:14.978065
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243370).
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 agm005243370
data_agm005243370
_cell_length_a 5.30953
_cell_length_b 5.30953
_cell_length_c 9.97849
_cell_angle_alpha 74.92314
_cell_angle_beta 74.92314
_cell_angle_gamma 42.84515
_cell_volume 183.67301
_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
Yb1 Yb 0.27367 0.27367 0.20040 1.00000
Yb2 Yb 0.72633 0.72633 0.79960 1.00000
Ti1 Ti 0.88202 0.88202 0.43078 1.00000
Ti2 Ti 0.11798 0.11798 0.56922 1.00000
Cl1 Cl 0.61360 0.61360 0.09401 1.00000
Cl2 Cl 0.38640 0.38640 0.90599 1.00000
O1 O 0.84868 0.84868 0.25432 1.00000
O2 O 0.15132 0.15132 0.74568 1.00000
O3 O 0.66760 0.66760 0.56177 1.00000
O4 O 0.33240 0.33240 0.43823 1.00000
O5 O 0.92339 0.92339 0.62322 1.00000
O6 O 0.07661 0.07661 0.37678 1.00000
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