Sb2Pd2Cl
Alexandria ALEXAlex-ID: agm002969062 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_3_spg127
Sb8Pd11 SbPd SbCl3
2017-07-01 22:09:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002969062).
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 agm002969062
data_agm002969062
_cell_length_a 7.95581
_cell_length_b 7.95581
_cell_length_c 3.31238
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 209.65667
_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
Sb1 Sb 0.14500 0.64500 0.50000 1.00000
Sb2 Sb 0.64500 0.85500 0.50000 1.00000
Sb3 Sb 0.85500 0.35500 0.50000 1.00000
Sb4 Sb 0.35500 0.14500 0.50000 1.00000
Pd1 Pd 0.35745 0.85745 0.00000 1.00000
Pd2 Pd 0.85745 0.64255 0.00000 1.00000
Pd3 Pd 0.64255 0.14255 0.00000 1.00000
Pd4 Pd 0.14255 0.35745 0.00000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.50000 0.50000 0.00000 1.00000
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