Sr2YCuO5
Alexandria ALEXAlex-ID: agm005150144 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Sr4Cu2O7 Y2O3
2023-01-17 12:16:49.773559
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150144).
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 agm005150144
data_agm005150144
_cell_length_a 3.48798
_cell_length_b 6.86038
_cell_length_c 11.34809
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.72689
_cell_volume 262.62660
_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 0.85255 0.70511 0.81115 1.00000
Sr2 Sr 0.09181 0.18362 0.68578 1.00000
Sr3 Sr 0.14745 0.29489 0.31115 1.00000
Sr4 Sr 0.90819 0.81638 0.18578 1.00000
Y1 Y 0.79471 0.58942 0.52665 1.00000
Y2 Y 0.20529 0.41058 0.02665 1.00000
Cu1 Cu 0.51927 0.03853 0.94422 1.00000
Cu2 Cu 0.48073 0.96147 0.44422 1.00000
O1 O 0.37527 0.75054 0.98611 1.00000
O2 O 0.66427 0.32854 0.89735 1.00000
O3 O 0.48396 0.96792 0.77879 1.00000
O4 O 0.27503 0.55005 0.65674 1.00000
O5 O 0.95942 0.91884 0.53716 1.00000
O6 O 0.62473 0.24946 0.48611 1.00000
O7 O 0.33573 0.67146 0.39735 1.00000
O8 O 0.51604 0.03208 0.27879 1.00000
O9 O 0.72497 0.44995 0.15674 1.00000
O10 O 0.04058 0.08116 0.03716 1.00000
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