Pr6InPd2
Alexandria ALEXAlex-ID: agm005705134 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_798_spg71
Pr7Pd3 Pr3In PrPd
2023-07-09 04:18:50.214874
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705134).
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 agm005705134
data_agm005705134
_cell_length_a 8.93927
_cell_length_b 8.93927
_cell_length_c 8.93926
_cell_angle_alpha 104.78866
_cell_angle_beta 109.78613
_cell_angle_gamma 113.96857
_cell_volume 546.37782
_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
Pr1 Pr 0.52748 0.71080 0.81668 1.00000
Pr2 Pr 0.47252 0.28920 0.18332 1.00000
Pr3 Pr 0.10588 0.28920 0.81668 1.00000
Pr4 Pr 0.89412 0.71080 0.18332 1.00000
Pr5 Pr 0.80341 0.76283 0.56623 1.00000
Pr6 Pr 0.19659 0.23717 0.43377 1.00000
Pr7 Pr 0.19659 0.76283 0.95942 1.00000
Pr8 Pr 0.80341 0.23717 0.04058 1.00000
Pr9 Pr 0.69762 0.37244 0.67482 1.00000
Pr10 Pr 0.30238 0.62756 0.32518 1.00000
Pr11 Pr 0.30238 0.97720 0.67482 1.00000
Pr12 Pr 0.69762 0.02280 0.32518 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.50000 0.37224 0.87224 1.00000
Pd2 Pd 0.50000 0.62776 0.12776 1.00000
Pd3 Pd 0.64956 0.00000 0.64956 1.00000
Pd4 Pd 0.35044 1.00000 0.35044 1.00000
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