Y3Mg7Cd2
Alexandria ALEXAlex-ID: agm003352012 · 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
A2B3C7_3_spg166
Y2(MgCd)3 YMg3
2022-02-02 23:53:29.015586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003352012).
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 agm003352012
data_agm003352012
_cell_length_a 6.01618
_cell_length_b 6.01618
_cell_length_c 10.18877
_cell_angle_alpha 72.82831
_cell_angle_beta 72.82831
_cell_angle_gamma 60.00000
_cell_volume 300.23875
_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 0.00000 0.00000 0.00000 1.00000
Y2 Y 0.85628 0.85628 0.43116 1.00000
Y3 Y 0.14372 0.14372 0.56884 1.00000
Mg1 Mg 0.50000 0.50000 0.50000 1.00000
Mg2 Mg 0.92241 0.41478 0.24802 1.00000
Mg3 Mg 0.41478 0.92241 0.24802 1.00000
Mg4 Mg 0.41478 0.41478 0.24802 1.00000
Mg5 Mg 0.07759 0.58522 0.75198 1.00000
Mg6 Mg 0.58522 0.58522 0.75198 1.00000
Mg7 Mg 0.58522 0.07759 0.75198 1.00000
Cd1 Cd 0.66569 0.66569 0.00292 1.00000
Cd2 Cd 0.33431 0.33431 0.99708 1.00000
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