Y2CuAuO5
Alexandria ALEXAlex-ID: agm005150143 · 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
Y3AuO6 Y(CuO2)2 Au
2023-01-17 13:01:42.362584
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150143).
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 agm005150143
data_agm005150143
_cell_length_a 3.44424
_cell_length_b 6.58320
_cell_length_c 11.29211
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.16461
_cell_volume 247.12304
_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
Y1 Y 0.81399 0.62798 0.76508 1.00000
Y2 Y 0.07162 0.14324 0.69228 1.00000
Y3 Y 0.18601 0.37202 0.26508 1.00000
Y4 Y 0.92838 0.85676 0.19228 1.00000
Cu1 Cu 0.75273 0.50546 0.52889 1.00000
Cu2 Cu 0.24727 0.49454 0.02889 1.00000
Au1 Au 0.52553 0.05106 0.94315 1.00000
Au2 Au 0.47447 0.94894 0.44315 1.00000
O1 O 0.39679 0.79357 0.05229 1.00000
O2 O 0.64285 0.28570 0.81996 1.00000
O3 O 0.44243 0.88485 0.77930 1.00000
O4 O 0.24455 0.48910 0.67271 1.00000
O5 O 0.90190 0.80379 0.57031 1.00000
O6 O 0.60321 0.20643 0.55229 1.00000
O7 O 0.35715 0.71430 0.31996 1.00000
O8 O 0.55757 0.11515 0.27930 1.00000
O9 O 0.75545 0.51090 0.17271 1.00000
O10 O 0.09810 0.19621 0.07031 1.00000
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