BaAg3Pd2
Alexandria ALEXAlex-ID: agm032609885 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1_spg191
BaAg3Pd2
2024-09-13 13:18:42.175621
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032609885).
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 agm032609885
data_agm032609885
_cell_length_a 5.75145
_cell_length_b 5.75145
_cell_length_c 4.56335
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 130.72824
_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 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.50000 0.50000 0.50000 1.00000
Ag2 Ag 0.50000 0.00000 0.50000 1.00000
Ag3 Ag 0.00000 0.50000 0.50000 1.00000
Pd1 Pd 0.66667 0.33333 0.00000 1.00000
Pd2 Pd 0.33333 0.66667 0.00000 1.00000
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