Ba8Sr3YGa2Cu8(SnO14)2
Alexandria ALEXAlex-ID: agm010237753 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E8F8G28_0_spg69
Ba2Y(CuO2)4 SrCuO2 Ba2(CuO2)3 Ba3Sn2O7 Ba2SnO4 Ba3Ga4O9 Ba(CuO)2
2024-07-12 13:09:17.710131
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010237753).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010237753
data_agm010237753
_cell_length_a 14.04353
_cell_length_b 14.04301
_cell_length_c 7.72777
_cell_angle_alpha 74.03329
_cell_angle_beta 74.02586
_cell_angle_gamma 31.94086
_cell_volume 772.54943
_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 0.14635 0.14635 0.85365 1.00000
Ba2 Ba 0.64652 0.64652 0.85348 1.00000
Ba3 Ba 0.14652 0.14652 0.35348 1.00000
Ba4 Ba 0.64620 0.64620 0.35380 1.00000
Ba5 Ba 0.35380 0.35380 0.64620 1.00000
Ba6 Ba 0.85348 0.85348 0.64652 1.00000
Ba7 Ba 0.35348 0.35348 0.14652 1.00000
Ba8 Ba 0.85365 0.85365 0.14635 1.00000
Sr1 Sr 0.50000 0.50000 0.00000 1.00000
Sr2 Sr 0.00000 0.00000 0.50000 1.00000
Sr3 Sr 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Ga2 Ga 0.00000 0.50000 0.50000 1.00000
Cu1 Cu 0.31453 0.81574 0.68547 1.00000
Cu2 Cu 0.81546 0.31435 0.68565 1.00000
Cu3 Cu 0.31435 0.81546 0.18454 1.00000
Cu4 Cu 0.81574 0.31453 0.18426 1.00000
Cu5 Cu 0.68547 0.18426 0.31453 1.00000
Cu6 Cu 0.18454 0.68565 0.31435 1.00000
Cu7 Cu 0.68565 0.18454 0.81546 1.00000
Cu8 Cu 0.18426 0.68547 0.81574 1.00000
Sn1 Sn 0.00000 0.50000 0.00000 1.00000
Sn2 Sn 0.50000 0.00000 0.50000 1.00000
O1 O 0.42622 0.92330 0.57378 1.00000
O2 O 0.92935 0.43285 0.56715 1.00000
O3 O 0.43285 0.92935 0.07065 1.00000
O4 O 0.92330 0.42622 0.07670 1.00000
O5 O 0.57378 0.07670 0.42622 1.00000
O6 O 0.07065 0.56715 0.43285 1.00000
O7 O 0.56715 0.07065 0.92935 1.00000
O8 O 0.07670 0.57378 0.92330 1.00000
O9 O 0.24990 0.24990 0.75010 1.00000
O10 O 0.75000 0.75000 0.75000 1.00000
O11 O 0.25000 0.25000 0.25000 1.00000
O12 O 0.75010 0.75010 0.24990 1.00000
O13 O 0.06691 0.06720 0.67987 1.00000
O14 O 0.56075 0.56057 0.67721 1.00000
O15 O 0.06720 0.06691 0.18602 1.00000
O16 O 0.56057 0.56075 0.20147 1.00000
O17 O 0.32013 0.81398 0.93309 1.00000
O18 O 0.81398 0.32013 0.93280 1.00000
O19 O 0.32279 0.79853 0.43925 1.00000
O20 O 0.79853 0.32279 0.43943 1.00000
O21 O 0.43925 0.43943 0.32279 1.00000
O22 O 0.93309 0.93280 0.32013 1.00000
O23 O 0.43943 0.43925 0.79853 1.00000
O24 O 0.93280 0.93309 0.81398 1.00000
O25 O 0.67721 0.20147 0.56075 1.00000
O26 O 0.20147 0.67721 0.56057 1.00000
O27 O 0.67987 0.18602 0.06691 1.00000
O28 O 0.18602 0.67987 0.06720 1.00000
