Ba4MgPd2
Alexandria ALEXAlex-ID: agm096473145 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_30_spg65
BaMg2Pd Ba3Pd MgPd
2025-04-10 22:37:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096473145).
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 agm096473145
data_agm096473145
_cell_length_a 4.79981
_cell_length_b 6.47956
_cell_length_c 9.37568
_cell_angle_alpha 102.28432
_cell_angle_beta 90.00760
_cell_angle_gamma 89.93335
_cell_volume 284.91326
_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 0.35796 0.36719 0.80375 1.00000
Ba2 Ba 0.35793 0.23885 0.34007 1.00000
Ba3 Ba 0.85748 0.83431 0.64554 1.00000
Ba4 Ba 0.85728 0.67398 0.15075 1.00000
Mg1 Mg 0.35597 0.94432 0.97020 1.00000
Pd1 Pd 0.85568 0.12901 0.01799 1.00000
Pd2 Pd 0.85770 0.31234 0.57170 1.00000
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