Sr2YZnO5
Alexandria ALEXAlex-ID: agm005150149 · 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_216_spg36
SrZnO2 Sr3O5 SrO Y2O3
2023-01-17 17:24:17.852718
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150149).
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 agm005150149
data_agm005150149
_cell_length_a 3.46709
_cell_length_b 7.38902
_cell_length_c 10.62744
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.56870
_cell_volume 264.65897
_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 0.87127 0.74254 0.79617 1.00000
Sr2 Sr 0.11534 0.23068 0.69534 1.00000
Sr3 Sr 0.12873 0.25746 0.29617 1.00000
Sr4 Sr 0.88466 0.76932 0.19534 1.00000
Y1 Y 0.79212 0.58424 0.50332 1.00000
Y2 Y 0.20788 0.41576 0.00332 1.00000
Zn1 Zn 0.50503 0.01007 0.97707 1.00000
Zn2 Zn 0.49497 0.98993 0.47707 1.00000
O1 O 0.36387 0.72774 0.00546 1.00000
O2 O 0.69668 0.39336 0.86338 1.00000
O3 O 0.50171 0.00342 0.79066 1.00000
O4 O 0.29292 0.58585 0.64782 1.00000
O5 O 0.95274 0.90548 0.54473 1.00000
O6 O 0.63613 0.27226 0.50546 1.00000
O7 O 0.30332 0.60664 0.36338 1.00000
O8 O 0.49829 0.99658 0.29066 1.00000
O9 O 0.70708 0.41415 0.14782 1.00000
O10 O 0.04726 0.09452 0.04473 1.00000
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