Ba(As2Pd)2
Alexandria ALEXAlex-ID: agm002136166 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_161_spg139
BaAs2Pd As2Pd
2023-03-24 06:29:30.180967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002136166).
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 agm002136166
data_agm002136166
_cell_length_a 6.10119
_cell_length_b 6.10120
_cell_length_c 6.10103
_cell_angle_alpha 104.95317
_cell_angle_beta 104.95314
_cell_angle_gamma 118.94365
_cell_volume 171.19099
_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
As1 As 0.50000 0.26288 0.76287 1.00000
As2 As 0.73712 0.50000 0.23713 1.00000
As3 As 0.26288 0.50000 0.76287 1.00000
As4 As 0.50000 0.73712 0.23713 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.25000 0.75000 0.50000 1.00000
Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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