SrCe3HfTi3O12
Alexandria ALEXAlex-ID: agm010508246 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D3E12_17_spg13
Ce5Ti2O12 SrHfO3 TiO
2025-02-18 03:56:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010508246).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010508246
data_agm010508246
_cell_length_a 5.60696
_cell_length_b 11.30390
_cell_length_c 8.00117
_cell_angle_alpha 90.00000
_cell_angle_beta 91.39948
_cell_angle_gamma 90.00000
_cell_volume 506.96613
_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
Sr1 Sr 0.00000 0.99516 0.75000 1.00000
Sr2 Sr 0.00000 0.00484 0.25000 1.00000
Ce1 Ce 0.50000 0.26378 0.25000 1.00000
Ce2 Ce 0.00000 0.50232 0.75000 1.00000
Ce3 Ce 0.50000 0.73801 0.25000 1.00000
Ce4 Ce 0.50000 0.26199 0.75000 1.00000
Ce5 Ce 0.00000 0.49768 0.25000 1.00000
Ce6 Ce 0.50000 0.73622 0.75000 1.00000
Hf1 Hf 0.50000 0.00000 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.00000 1.00000
Ti1 Ti 0.99659 0.25409 0.99941 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
Ti3 Ti 0.00341 0.25409 0.50059 1.00000
Ti4 Ti 0.50000 0.50000 0.00000 1.00000
Ti5 Ti 0.99659 0.74591 0.49941 1.00000
Ti6 Ti 0.00341 0.74591 0.00059 1.00000
O1 O 0.29126 0.15013 0.95882 1.00000
O2 O 0.50000 0.04790 0.25000 1.00000
O3 O 0.70874 0.15013 0.54118 1.00000
O4 O 0.78896 0.39653 0.47035 1.00000
O5 O 0.78748 0.10990 0.96425 1.00000
O6 O 0.00000 0.29258 0.75000 1.00000
O7 O 0.00000 0.23072 0.25000 1.00000
O8 O 0.21104 0.39653 0.02965 1.00000
O9 O 0.21252 0.10990 0.53575 1.00000
O10 O 0.29061 0.64340 0.97462 1.00000
O11 O 0.29061 0.35660 0.47462 1.00000
O12 O 0.50000 0.52435 0.25000 1.00000
O13 O 0.50000 0.47565 0.75000 1.00000
O14 O 0.70939 0.64340 0.52538 1.00000
O15 O 0.70939 0.35660 0.02538 1.00000
O16 O 0.78748 0.89010 0.46425 1.00000
O17 O 0.78896 0.60347 0.97035 1.00000
O18 O 0.00000 0.76928 0.75000 1.00000
O19 O 0.00000 0.70742 0.25000 1.00000
O20 O 0.21252 0.89010 0.03575 1.00000
O21 O 0.21104 0.60347 0.52965 1.00000
O22 O 0.29126 0.84987 0.45882 1.00000
O23 O 0.50000 0.95210 0.75000 1.00000
O24 O 0.70874 0.84987 0.04118 1.00000
