Sr2Ca(Mg4Cd)3
Alexandria ALEXAlex-ID: agm004499239 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_98_spg166
Ca2Mg3Cd Sr2Mg17 SrMg9Cd2 SrMgCd
2022-06-20 09:56:36.889056
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004499239).
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 agm004499239
data_agm004499239
_cell_length_a 9.67748
_cell_length_b 9.67748
_cell_length_c 9.67748
_cell_angle_alpha 54.93824
_cell_angle_beta 54.93824
_cell_angle_gamma 54.93824
_cell_volume 565.37694
_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
Sr1 Sr 0.58296 0.58296 0.58296 1.00000
Sr2 Sr 0.41704 0.41704 0.41704 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Mg1 Mg 0.22189 0.22189 0.86129 1.00000
Mg2 Mg 0.82636 0.82636 0.45658 1.00000
Mg3 Mg 0.45658 0.82636 0.82636 1.00000
Mg4 Mg 0.86129 0.22189 0.22189 1.00000
Mg5 Mg 0.82636 0.45658 0.82636 1.00000
Mg6 Mg 0.22189 0.86129 0.22189 1.00000
Mg7 Mg 0.77811 0.77811 0.13871 1.00000
Mg8 Mg 0.17364 0.17364 0.54342 1.00000
Mg9 Mg 0.54342 0.17364 0.17364 1.00000
Mg10 Mg 0.13871 0.77811 0.77811 1.00000
Mg11 Mg 0.17364 0.54342 0.17364 1.00000
Mg12 Mg 0.77811 0.13871 0.77811 1.00000
Cd1 Cd 0.50000 0.00000 0.00000 1.00000
Cd2 Cd 0.00000 0.50000 0.00000 1.00000
Cd3 Cd 0.00000 0.00000 0.50000 1.00000
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