Ca5Zn2Au5
Alexandria ALEXAlex-ID: agm005661008 · 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
A2B5C5_26_spg12
CaZnAu CaAu
2023-06-18 21:13:54.004191
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661008).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005661008
data_agm005661008
_cell_length_a 4.23115
_cell_length_b 8.17945
_cell_length_c 9.00490
_cell_angle_alpha 83.42145
_cell_angle_beta 76.41216
_cell_angle_gamma 75.01034
_cell_volume 292.13433
_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 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.40064 0.28560 0.91311 1.00000
Ca3 Ca 0.30137 0.07178 0.32548 1.00000
Ca4 Ca 0.69863 0.92822 0.67452 1.00000
Ca5 Ca 0.59936 0.71440 0.08689 1.00000
Zn1 Zn 0.85651 0.52923 0.75775 1.00000
Zn2 Zn 0.14349 0.47077 0.24225 1.00000
Au1 Au 0.93625 0.77396 0.35354 1.00000
Au2 Au 0.23562 0.69377 0.83500 1.00000
Au3 Au 0.76438 0.30623 0.16500 1.00000
Au4 Au 0.06375 0.22604 0.64646 1.00000
Au5 Au 0.00000 0.00000 0.00000 1.00000
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