Ba4Na2Pd
Alexandria ALEXAlex-ID: agm025996798 · 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
AB2C4_307_spg12
Ba6Pd Ba3Na3Pd
2025-06-25 07:56:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025996798).
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 agm025996798
data_agm025996798
_cell_length_a 8.89297
_cell_length_b 8.89297
_cell_length_c 9.35800
_cell_angle_alpha 74.40801
_cell_angle_beta 105.59199
_cell_angle_gamma 150.20716
_cell_volume 353.20935
_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 0.81271 0.18729 0.86054 1.00000
Ba2 Ba 0.18729 0.81271 0.13946 1.00000
Ba3 Ba 0.51867 0.48133 0.77124 1.00000
Ba4 Ba 0.48133 0.51867 0.22876 1.00000
Na1 Na 0.84020 0.15980 0.45151 1.00000
Na2 Na 0.15980 0.84020 0.54849 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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