BaAl2Pd
Alexandria ALEXAlex-ID: agm005599481 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
BaAl2Pd
2023-07-11 18:58:46.452246
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005599481).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005599481
data_agm005599481
_cell_length_a 6.45767
_cell_length_b 7.26728
_cell_length_c 16.37433
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 768.44171
_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 0.49721 0.25000 0.12959 1.00000
Ba2 Ba 0.99721 0.75000 0.37041 1.00000
Ba3 Ba 0.50279 0.75000 0.87041 1.00000
Ba4 Ba 0.00279 0.25000 0.62959 1.00000
Ba5 Ba 0.82569 0.25000 0.39929 1.00000
Ba6 Ba 0.32569 0.75000 0.10071 1.00000
Ba7 Ba 0.17431 0.75000 0.60071 1.00000
Ba8 Ba 0.67431 0.25000 0.89929 1.00000
Al1 Al 0.99155 0.05983 0.20722 1.00000
Al2 Al 0.49155 0.94017 0.29278 1.00000
Al3 Al 0.00845 0.55983 0.79278 1.00000
Al4 Al 0.50845 0.44017 0.70722 1.00000
Al5 Al 0.00845 0.94017 0.79278 1.00000
Al6 Al 0.50845 0.05983 0.70722 1.00000
Al7 Al 0.99155 0.44017 0.20722 1.00000
Al8 Al 0.49155 0.55983 0.29278 1.00000
Al9 Al 0.84671 0.56619 0.05387 1.00000
Al10 Al 0.34671 0.43381 0.44613 1.00000
Al11 Al 0.15329 0.06619 0.94613 1.00000
Al12 Al 0.65329 0.93381 0.55387 1.00000
Al13 Al 0.15329 0.43381 0.94613 1.00000
Al14 Al 0.65329 0.56619 0.55387 1.00000
Al15 Al 0.84671 0.93381 0.05387 1.00000
Al16 Al 0.34671 0.06619 0.44613 1.00000
Pd1 Pd 0.27165 0.25000 0.30697 1.00000
Pd2 Pd 0.77165 0.75000 0.19303 1.00000
Pd3 Pd 0.72835 0.75000 0.69303 1.00000
Pd4 Pd 0.22835 0.25000 0.80697 1.00000
Pd5 Pd 0.01022 0.25000 0.07080 1.00000
Pd6 Pd 0.51022 0.75000 0.42920 1.00000
Pd7 Pd 0.98978 0.75000 0.92920 1.00000
Pd8 Pd 0.48978 0.25000 0.57080 1.00000
