Ac2Zn3Si
Alexandria ALEXAlex-ID: agm017431458 · 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_132_spg69
AcZnSi AcZn2
2025-01-03 12:41:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017431458).
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 agm017431458
data_agm017431458
_cell_length_a 6.21858
_cell_length_b 6.21858
_cell_length_c 8.98662
_cell_angle_alpha 68.73520
_cell_angle_beta 111.26480
_cell_angle_gamma 92.65208
_cell_volume 300.34976
_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 0.75018 0.75018 0.00000 1.00000
Ac2 Ac 0.75609 0.75609 0.50000 1.00000
Ac3 Ac 0.24982 0.24982 0.00000 1.00000
Ac4 Ac 0.24391 0.24391 0.50000 1.00000
Zn1 Zn 0.17127 0.82873 0.33127 1.00000
Zn2 Zn 0.33998 0.66002 0.66877 1.00000
Zn3 Zn 0.82873 0.17127 0.66873 1.00000
Zn4 Zn 0.66002 0.33998 0.33123 1.00000
Zn5 Zn 0.83054 0.16946 0.16157 1.00000
Zn6 Zn 0.16946 0.83054 0.83843 1.00000
Si1 Si 0.33344 0.66656 0.16691 1.00000
Si2 Si 0.66656 0.33344 0.83309 1.00000
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