Ba2HoInAu6
Alexandria ALEXAlex-ID: agm004943671 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
HoAu2 Ba(InAu)2 BaAu2
2023-01-11 18:08:11.764926
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004943671).
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 agm004943671
data_agm004943671
_cell_length_a 7.71342
_cell_length_b 7.71341
_cell_length_c 7.71345
_cell_angle_alpha 59.99973
_cell_angle_beta 59.99970
_cell_angle_gamma 89.99917
_cell_volume 324.50857
_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
Ba1 Ba 0.25000 0.75000 0.50000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Ho1 Ho 0.50000 0.50000 0.00000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.24723 0.75277 1.00000 1.00000
Au2 Au 0.75276 0.75276 1.00000 1.00000
Au3 Au 0.24723 0.24723 0.50553 1.00000
Au4 Au 0.75277 0.24723 0.00000 1.00000
Au5 Au 0.24724 0.24724 0.00000 1.00000
Au6 Au 0.75277 0.75277 0.49447 1.00000
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