Ca3(CdAg)4
Alexandria ALEXAlex-ID: agm005694620 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_142_spg12
CaCdAg2 CaCdAg CaCd2Ag
2023-07-01 23:36:14.991047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694620).
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 agm005694620
data_agm005694620
_cell_length_a 5.71230
_cell_length_b 3.65278
_cell_length_c 13.61185
_cell_angle_alpha 74.43138
_cell_angle_beta 105.71569
_cell_angle_gamma 108.62388
_cell_volume 253.88474
_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 0.61597 0.08388 0.72460 1.00000
Ca2 Ca 0.38400 0.91615 0.27540 1.00000
Ca3 Ca 0.99998 0.00001 0.00000 1.00000
Cd1 Cd 0.10540 0.74231 0.81139 1.00000
Cd2 Cd 0.27209 0.16095 0.47416 1.00000
Cd3 Cd 0.72789 0.83909 0.52584 1.00000
Cd4 Cd 0.89457 0.25771 0.18861 1.00000
Ag1 Ag 0.52243 0.34885 0.91251 1.00000
Ag2 Ag 0.47753 0.65116 0.08749 1.00000
Ag3 Ag 0.86472 0.56713 0.36538 1.00000
Ag4 Ag 0.13526 0.43290 0.63462 1.00000
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