Ba3(In2Pd)2
Alexandria ALEXAlex-ID: agm003333206 · 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
A2B3C4_370_spg12
BaInPd BaIn2
2022-01-29 23:56:50.596578
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003333206).
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
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# CIF generated by HEAS from Alexandria entry agm003333206
data_agm003333206
_cell_length_a 4.92292
_cell_length_b 6.75554
_cell_length_c 9.88265
_cell_angle_alpha 68.52866
_cell_angle_beta 75.63449
_cell_angle_gamma 68.69471
_cell_volume 282.43208
_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 0.61117 0.14746 0.62876 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.38883 0.85254 0.37124 1.00000
In1 In 0.29163 0.35245 0.06437 1.00000
In2 In 0.89935 0.55141 0.64984 1.00000
In3 In 0.10065 0.44859 0.35016 1.00000
In4 In 0.70837 0.64755 0.93563 1.00000
Pd1 Pd 0.69429 0.38089 0.23015 1.00000
Pd2 Pd 0.30571 0.61911 0.76985 1.00000
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