Ac(Zn5Ag)2
Alexandria ALEXAlex-ID: agm003386147 · 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
AB2C10_0_spg69
ZnAg2 Ac2Zn15Ag2 AcZn13
2022-02-12 12:03:47.861844
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003386147).
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 agm003386147
data_agm003386147
_cell_length_a 5.42817
_cell_length_b 7.01778
_cell_length_c 7.10524
_cell_angle_alpha 81.50462
_cell_angle_beta 67.54341
_cell_angle_gamma 67.24796
_cell_volume 230.67609
_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
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.35898 0.64309 0.63896 1.00000
Zn2 Zn 0.64102 0.35691 0.36104 1.00000
Zn3 Zn 0.00206 0.35691 0.63896 1.00000
Zn4 Zn 0.99794 0.64309 0.36104 1.00000
Zn5 Zn 0.00000 0.00000 0.50000 1.00000
Zn6 Zn 0.50000 0.00000 0.50000 1.00000
Zn7 Zn 0.26920 0.22509 0.23650 1.00000
Zn8 Zn 0.73080 0.77491 0.76350 1.00000
Zn9 Zn 0.49429 0.77491 0.23650 1.00000
Zn10 Zn 0.50571 0.22509 0.76350 1.00000
Ag1 Ag 0.00000 0.50000 0.00000 1.00000
Ag2 Ag 0.50000 0.50000 0.00000 1.00000
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