CaCuO3
Alexandria ALEXAlex-ID: agm002170932 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_12_spg194
Ca2Cu2O5 CaO8 Ca(CuO2)2
2018-06-08 00:59:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002170932).
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
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# CIF generated by HEAS from Alexandria entry agm002170932
data_agm002170932
_cell_length_a 4.99432
_cell_length_b 5.21737
_cell_length_c 5.21737
_cell_angle_alpha 59.99505
_cell_angle_beta 90.05657
_cell_angle_gamma 90.05512
_cell_volume 117.73028
_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
Ca1 Ca 0.67482 0.33343 0.33345 1.00000
Ca2 Ca 0.17482 0.66677 0.66679 1.00000
O1 O 0.28165 0.16452 0.67073 1.00000
O2 O 0.28167 0.67072 0.16470 1.00000
O3 O 0.78142 0.83525 0.83544 1.00000
O4 O 0.28236 0.16469 0.16452 1.00000
O5 O 0.78212 0.32922 0.83523 1.00000
O6 O 0.78214 0.83540 0.32923 1.00000
Cu1 Cu 0.02700 0.99998 0.99999 1.00000
Cu2 Cu 0.52700 0.99998 0.99999 1.00000
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