Zr2ScSnRu4
Alexandria ALEXAlex-ID: agm032133783 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_898_spg12
ZrScRu2 ZrSnRu2
2024-09-13 12:37:52.189738
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032133783).
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 agm032133783
data_agm032133783
_cell_length_a 7.93060
_cell_length_b 7.93060
_cell_length_c 7.93060
_cell_angle_alpha 33.64479
_cell_angle_beta 33.64479
_cell_angle_gamma 33.64479
_cell_volume 136.39854
_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
Zr1 Zr 0.75119 0.75119 0.75119 1.00000
Zr2 Zr 0.24881 0.24881 0.24881 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.50000 0.50000 0.50000 1.00000
Ru1 Ru 0.37442 0.37442 0.37442 1.00000
Ru2 Ru 0.87641 0.87641 0.87641 1.00000
Ru3 Ru 0.12359 0.12359 0.12359 1.00000
Ru4 Ru 0.62558 0.62558 0.62558 1.00000
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