Sr3YZr2Ti2O12
Alexandria ALEXAlex-ID: agm010765876 · 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
Y4Zr3O12 SrZrO3 SrTiO3 Y2O3 TiO
2024-04-08 09:17:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010765876).
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 agm010765876
data_agm010765876
_cell_length_a 5.65355
_cell_length_b 5.75555
_cell_length_c 8.05863
_cell_angle_alpha 90.17738
_cell_angle_beta 90.22589
_cell_angle_gamma 90.13679
_cell_volume 262.21809
_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 0.48924 0.46225 0.24986 1.00000
Sr2 Sr 0.00515 0.97282 0.25013 1.00000
Sr3 Sr 0.50556 0.53387 0.74930 1.00000
Y1 Y 0.98809 0.05934 0.75199 1.00000
Zr1 Zr 0.00089 0.50656 0.49990 1.00000
Zr2 Zr 0.49799 0.99634 0.99909 1.00000
Ti1 Ti 0.00447 0.50159 0.99805 1.00000
Ti2 Ti 0.49441 1.00000 0.50237 1.00000
O1 O 0.71702 0.27005 0.54497 1.00000
O2 O 0.80853 0.79418 0.94392 1.00000
O3 O 0.28670 0.69893 0.03117 1.00000
O4 O 0.22089 0.20912 0.46875 1.00000
O5 O 0.30129 0.71624 0.46676 1.00000
O6 O 0.20437 0.21671 0.03150 1.00000
O7 O 0.72864 0.28145 0.95522 1.00000
O8 O 0.79484 0.80630 0.55727 1.00000
O9 O 0.56233 0.00862 0.25750 1.00000
O10 O 0.92994 0.52118 0.24199 1.00000
O11 O 0.39039 0.98607 0.74463 1.00000
O12 O 0.06927 0.45837 0.75565 1.00000
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