Ca2AlAgO5
Alexandria ALEXAlex-ID: agm005244997 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_151_spg9
Ca(AgO2)2 Ca11Al14O32 CaO
2023-05-07 19:01:19.594114
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244997).
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 agm005244997
data_agm005244997
_cell_length_a 9.42096
_cell_length_b 9.42096
_cell_length_c 9.42096
_cell_angle_alpha 147.06551
_cell_angle_beta 147.08485
_cell_angle_gamma 47.25248
_cell_volume 246.08380
_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 0.37247 0.84374 0.47926 1.00000
Ca2 Ca 0.13552 0.60678 0.47926 1.00000
Ca3 Ca 0.62753 0.10678 0.47126 1.00000
Ca4 Ca 0.86448 0.34374 0.47126 1.00000
Al1 Al 0.80178 0.72630 0.02808 1.00000
Al2 Al 0.19822 0.22630 0.92452 1.00000
Ag1 Ag 0.50000 0.48712 0.98712 1.00000
Ag2 Ag 0.00000 0.98712 0.98712 1.00000
O1 O 0.90282 0.40117 0.80400 1.00000
O2 O 0.09718 0.90117 0.49835 1.00000
O3 O 0.42879 0.39061 0.14242 1.00000
O4 O 0.57121 0.71363 0.96183 1.00000
O5 O 0.74820 0.89061 0.96183 1.00000
O6 O 0.25180 0.21363 0.14242 1.00000
O7 O 0.80312 0.78027 0.49074 1.00000
O8 O 0.19688 0.68762 0.97715 1.00000
O9 O 0.21047 0.18762 0.49074 1.00000
O10 O 0.78953 0.28027 0.97715 1.00000
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