Sc6Cd3FeRu2
Alexandria ALEXAlex-ID: agm044997384 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_407_spg2
Sc2CdRu Sc10Cd3Fe ScFe2 ScCd
2024-08-24 23:43:13.180722
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044997384).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm044997384
data_agm044997384
_cell_length_a 7.24861
_cell_length_b 7.24861
_cell_length_c 8.65166
_cell_angle_alpha 59.74969
_cell_angle_beta 59.74969
_cell_angle_gamma 36.86340
_cell_volume 231.08025
_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 0.09558 0.09558 0.70737 1.00000
Sc2 Sc 0.23389 0.23389 0.29212 1.00000
Sc3 Sc 0.90442 0.90442 0.29263 1.00000
Sc4 Sc 0.43135 0.43135 0.70601 1.00000
Sc5 Sc 0.76611 0.76611 0.70788 1.00000
Sc6 Sc 0.56865 0.56865 0.29399 1.00000
Cd1 Cd 0.83412 0.83412 0.99959 1.00000
Cd2 Cd 0.16588 0.16588 0.00041 1.00000
Cd3 Cd 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.66632 0.66632 0.49992 1.00000
Ru2 Ru 0.33368 0.33368 0.50008 1.00000
获取直接链接