Na(Cd2Au3)2
Alexandria ALEXAlex-ID: agm003661580 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_181_spg121
NaAu2 CdAu
2022-04-08 11:54:49.839180
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661580).
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 agm003661580
data_agm003661580
_cell_length_a 7.29508
_cell_length_b 7.29508
_cell_length_c 7.29508
_cell_angle_alpha 84.67472
_cell_angle_beta 123.12073
_cell_angle_gamma 123.12073
_cell_volume 260.34314
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.00000 0.10224 0.53311 1.00000
Cd2 Cd 0.56913 0.46689 0.46689 1.00000
Cd3 Cd 0.00000 0.53311 0.10224 1.00000
Cd4 Cd 0.43087 0.89776 0.89776 1.00000
Au1 Au 0.00000 0.75866 0.42214 1.00000
Au2 Au 0.00000 0.42214 0.75866 1.00000
Au3 Au 0.66348 0.24134 0.24134 1.00000
Au4 Au 0.50000 0.00000 0.50000 1.00000
Au5 Au 0.33652 0.57786 0.57786 1.00000
Au6 Au 0.50000 0.50000 0.00000 1.00000
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