Ca2Al6Zn
Alexandria ALEXAlex-ID: agm005753221 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_724_spg12
CaAl3Zn CaAl2 Al
2023-07-06 10:17:06.835768
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753221).
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 agm005753221
data_agm005753221
_cell_length_a 5.93689
_cell_length_b 5.85887
_cell_length_c 6.27936
_cell_angle_alpha 78.21348
_cell_angle_beta 90.00000
_cell_angle_gamma 120.44146
_cell_volume 182.94676
_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
Ca1 Ca 0.64952 0.29904 0.13445 1.00000
Ca2 Ca 0.35048 0.70096 0.86555 1.00000
Al1 Al 0.86320 0.26533 0.65746 1.00000
Al2 Al 0.88040 0.76080 0.67740 1.00000
Al3 Al 0.40213 0.26533 0.65746 1.00000
Al4 Al 0.13680 0.73467 0.34254 1.00000
Al5 Al 0.11960 0.23920 0.32260 1.00000
Al6 Al 0.59787 0.73467 0.34254 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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