Ba12Ag5Pd2
Alexandria ALEXAlex-ID: agm005652822 · 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
A2B5C12_37_spg12
Ba6Pd BaAg Ba3Pd
2023-06-26 03:04:18.484248
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652822).
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 agm005652822
data_agm005652822
_cell_length_a 9.00094
_cell_length_b 10.69054
_cell_length_c 10.57289
_cell_angle_alpha 104.33041
_cell_angle_beta 115.19255
_cell_angle_gamma 90.00000
_cell_volume 885.49690
_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 0.01132 0.80850 0.02264 1.00000
Ba2 Ba 0.90807 0.09913 0.34132 1.00000
Ba3 Ba 0.43325 0.09913 0.34132 1.00000
Ba4 Ba 0.90159 0.56310 0.29439 1.00000
Ba5 Ba 0.39280 0.56310 0.29439 1.00000
Ba6 Ba 0.49853 0.21572 0.99706 1.00000
Ba7 Ba 0.50147 0.78428 0.00294 1.00000
Ba8 Ba 0.09841 0.43690 0.70561 1.00000
Ba9 Ba 0.60720 0.43690 0.70561 1.00000
Ba10 Ba 0.09193 0.90087 0.65868 1.00000
Ba11 Ba 0.56675 0.90087 0.65868 1.00000
Ba12 Ba 0.98868 0.19150 0.97736 1.00000
Ag1 Ag 0.69995 0.36212 0.39991 1.00000
Ag2 Ag 0.68836 0.83620 0.37673 1.00000
Ag3 Ag 0.00000 0.50000 0.00000 1.00000
Ag4 Ag 0.31164 0.16380 0.62327 1.00000
Ag5 Ag 0.30005 0.63788 0.60009 1.00000
Pd1 Pd 0.25945 1.00000 0.00000 1.00000
Pd2 Pd 0.74055 0.00000 1.00000 1.00000
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