Zr2Al3Cd
Alexandria ALEXAlex-ID: agm013012575 · 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_4992_spg71
Zr2Al3 ZrCd7 ZrAl2
2024-06-28 15:29:28.050078
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013012575).
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 agm013012575
data_agm013012575
_cell_length_a 9.04407
_cell_length_b 8.47534
_cell_length_c 5.54816
_cell_angle_alpha 77.21081
_cell_angle_beta 66.04533
_cell_angle_gamma 36.74386
_cell_volume 228.25849
_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
Zr1 Zr 0.25000 0.25000 0.25000 1.00000
Zr2 Zr 0.75369 0.24631 0.24631 1.00000
Zr3 Zr 0.75000 0.75000 0.75000 1.00000
Zr4 Zr 0.24631 0.75369 0.75369 1.00000
Al1 Al 0.33008 0.83487 0.16513 1.00000
Al2 Al 0.16513 0.66992 0.33008 1.00000
Al3 Al 0.66992 0.16513 0.83487 1.00000
Al4 Al 0.83487 0.33008 0.66992 1.00000
Al5 Al 0.16572 0.16572 0.83428 1.00000
Al6 Al 0.83428 0.83428 0.16572 1.00000
Cd1 Cd 0.66640 0.66640 0.33360 1.00000
Cd2 Cd 0.33360 0.33360 0.66640 1.00000
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