Ba2YZnO5
Alexandria ALEXAlex-ID: agm005150150 · 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
BaY2O4 Ba2ZnO3 BaZnO2 BaO3
2023-01-17 17:36:53.839232
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150150).
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 agm005150150
data_agm005150150
_cell_length_a 3.58003
_cell_length_b 7.87085
_cell_length_c 11.15320
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.14543
_cell_volume 306.03889
_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
Ba1 Ba 0.86867 0.73734 0.82182 1.00000
Ba2 Ba 0.11026 0.22052 0.68148 1.00000
Ba3 Ba 0.13133 0.26266 0.32182 1.00000
Ba4 Ba 0.88974 0.77948 0.18148 1.00000
Y1 Y 0.79877 0.59755 0.52163 1.00000
Y2 Y 0.20123 0.40245 0.02163 1.00000
Zn1 Zn 0.54535 0.09070 0.94545 1.00000
Zn2 Zn 0.45465 0.90930 0.44545 1.00000
O1 O 0.34329 0.68657 0.00396 1.00000
O2 O 0.67718 0.35436 0.88878 1.00000
O3 O 0.49719 0.99439 0.78580 1.00000
O4 O 0.29368 0.58736 0.65272 1.00000
O5 O 0.95725 0.91451 0.52232 1.00000
O6 O 0.65671 0.31343 0.50396 1.00000
O7 O 0.32282 0.64564 0.38878 1.00000
O8 O 0.50281 0.00561 0.28580 1.00000
O9 O 0.70632 0.41264 0.15272 1.00000
O10 O 0.04275 0.08549 0.02232 1.00000
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