Pr6InRu2
Alexandria ALEXAlex-ID: agm005696901 · 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_1783_spg71
Pr7Ru3 Pr4InRu PrRu2
2023-07-09 07:49:35.958528
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696901).
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 agm005696901
data_agm005696901
_cell_length_a 8.82444
_cell_length_b 8.82444
_cell_length_c 8.82444
_cell_angle_alpha 104.68611
_cell_angle_beta 110.93642
_cell_angle_gamma 112.90129
_cell_volume 526.07446
_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 0.53036 0.71345 0.81692 1.00000
Pr2 Pr 0.46964 0.28655 0.18308 1.00000
Pr3 Pr 0.10347 0.28655 0.81692 1.00000
Pr4 Pr 0.89653 0.71345 0.18308 1.00000
Pr5 Pr 0.79681 0.76252 0.55933 1.00000
Pr6 Pr 0.20319 0.23748 0.44067 1.00000
Pr7 Pr 0.20319 0.76252 0.96571 1.00000
Pr8 Pr 0.79681 0.23748 0.03429 1.00000
Pr9 Pr 0.68720 0.35961 0.67241 1.00000
Pr10 Pr 0.31280 0.64039 0.32759 1.00000
Pr11 Pr 0.31280 0.98521 0.67241 1.00000
Pr12 Pr 0.68720 0.01479 0.32759 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.50000 0.37562 0.87562 1.00000
Ru2 Ru 0.50000 0.62438 0.12438 1.00000
Ru3 Ru 0.67853 1.00000 0.67853 1.00000
Ru4 Ru 0.32147 0.00000 0.32147 1.00000
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