Sr3ThTi2(FeO6)2
Alexandria ALEXAlex-ID: agm010823906 · 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
Sr2Fe2O5 Fe2O3 SrTiO3 ThO2
2024-05-15 00:30:39.622798
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010823906).
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 agm010823906
data_agm010823906
_cell_length_a 5.57852
_cell_length_b 5.61244
_cell_length_c 7.89475
_cell_angle_alpha 90.08314
_cell_angle_beta 89.96842
_cell_angle_gamma 89.69918
_cell_volume 247.17404
_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 0.50865 0.47449 0.74944 1.00000
Sr2 Sr 0.99893 0.98363 0.75046 1.00000
Sr3 Sr 0.49499 0.52579 0.24943 1.00000
Th1 Th 0.00551 0.04641 0.25060 1.00000
Ti1 Ti 0.99358 0.50714 0.50577 1.00000
Ti2 Ti 0.50697 0.99768 0.99367 1.00000
Fe1 Fe 0.99984 0.50650 0.99947 1.00000
Fe2 Fe 0.50156 0.00062 0.49967 1.00000
O1 O 0.26447 0.26807 0.45921 1.00000
O2 O 0.21179 0.79336 0.04773 1.00000
O3 O 0.71345 0.72181 0.97344 1.00000
O4 O 0.78733 0.21964 0.52188 1.00000
O5 O 0.72444 0.71468 0.52559 1.00000
O6 O 0.77565 0.21434 0.97864 1.00000
O7 O 0.26831 0.26185 0.04116 1.00000
O8 O 0.20665 0.78525 0.45309 1.00000
O9 O 0.44833 0.00569 0.75488 1.00000
O10 O 0.06039 0.51042 0.74517 1.00000
O11 O 0.58656 0.99238 0.24819 1.00000
O12 O 0.94261 0.47023 0.25251 1.00000
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