Sr3YHf2Ti2O12
Alexandria ALEXAlex-ID: agm010741246 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_32_spg1
Y2TiO5 SrHfO3 SrTiO3 TiO
2024-04-23 01:52:12.107614
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010741246).
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 agm010741246
data_agm010741246
_cell_length_a 5.63203
_cell_length_b 5.71775
_cell_length_c 8.02106
_cell_angle_alpha 90.11943
_cell_angle_beta 90.16622
_cell_angle_gamma 90.17786
_cell_volume 258.29557
_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 0.48974 0.46513 0.24975 1.00000
Sr2 Sr 0.00412 0.97585 0.25033 1.00000
Sr3 Sr 0.50512 0.53112 0.74926 1.00000
Y1 Y 0.99008 0.05741 0.75190 1.00000
Hf1 Hf 0.00121 0.50616 0.50027 1.00000
Hf2 Hf 0.49790 0.99675 0.99876 1.00000
Ti1 Ti 0.00402 0.50215 0.99848 1.00000
Ti2 Ti 0.49484 0.99972 0.50197 1.00000
O1 O 0.72123 0.27051 0.54223 1.00000
O2 O 0.80288 0.79441 0.94581 1.00000
O3 O 0.28633 0.70337 0.02945 1.00000
O4 O 0.21992 0.21232 0.47124 1.00000
O5 O 0.29707 0.71528 0.46888 1.00000
O6 O 0.20862 0.21622 0.02923 1.00000
O7 O 0.72796 0.27785 0.95734 1.00000
O8 O 0.79640 0.80194 0.55503 1.00000
O9 O 0.55865 0.00638 0.25430 1.00000
O10 O 0.93332 0.51867 0.24521 1.00000
O11 O 0.39528 0.98826 0.74687 1.00000
O12 O 0.06531 0.46049 0.75369 1.00000
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