Y2MgZn3
Alexandria ALEXAlex-ID: agm019449906 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5018_spg2
YMgZn YZn2
2025-04-14 03:29:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019449906).
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 agm019449906
data_agm019449906
_cell_length_a 9.24814
_cell_length_b 8.76425
_cell_length_c 5.80156
_cell_angle_alpha 75.80222
_cell_angle_beta 66.74117
_cell_angle_gamma 37.45661
_cell_volume 260.77245
_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 0.75000 0.75000 0.75000 1.00000
Y2 Y 0.74517 0.25483 0.25483 1.00000
Y3 Y 0.25000 0.25000 0.25000 1.00000
Y4 Y 0.25483 0.74517 0.74517 1.00000
Mg1 Mg 0.16633 0.16633 0.83367 1.00000
Mg2 Mg 0.83367 0.83367 0.16633 1.00000
Zn1 Zn 0.33695 0.82602 0.17398 1.00000
Zn2 Zn 0.17398 0.66305 0.33695 1.00000
Zn3 Zn 0.66305 0.17398 0.82602 1.00000
Zn4 Zn 0.82602 0.33695 0.66305 1.00000
Zn5 Zn 0.66405 0.66405 0.33595 1.00000
Zn6 Zn 0.33595 0.33595 0.66405 1.00000
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