Sc5In2Pd2Ru
Alexandria ALEXAlex-ID: agm005134758 · 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
AB2C2D5_49_spg127
Sc4Pd3Ru Sc2PdRu Sc2In Sc5(In2Pd)2
2022-07-15 04:24:14.794541
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005134758).
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 agm005134758
data_agm005134758
_cell_length_a 3.26600
_cell_length_b 11.23601
_cell_length_c 11.23601
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 412.32648
_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
Sc1 Sc 0.50000 0.18793 0.06157 1.00000
Sc2 Sc 0.50000 0.81207 0.93843 1.00000
Sc3 Sc 0.50000 0.06157 0.81207 1.00000
Sc4 Sc 0.50000 0.68793 0.43843 1.00000
Sc5 Sc 0.50000 0.93843 0.18793 1.00000
Sc6 Sc 0.50000 0.31207 0.56157 1.00000
Sc7 Sc 0.50000 0.56157 0.68793 1.00000
Sc8 Sc 0.50000 0.43843 0.31207 1.00000
Sc9 Sc 0.50000 0.50000 0.00000 1.00000
Sc10 Sc 0.50000 0.00000 0.50000 1.00000
In1 In 0.00000 0.67417 0.17417 1.00000
In2 In 0.00000 0.32583 0.82583 1.00000
In3 In 0.00000 0.17417 0.32583 1.00000
In4 In 0.00000 0.82583 0.67417 1.00000
Pd1 Pd 0.00000 0.13434 0.63434 1.00000
Pd2 Pd 0.00000 0.86566 0.36566 1.00000
Pd3 Pd 0.00000 0.63434 0.86566 1.00000
Pd4 Pd 0.00000 0.36566 0.13434 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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