V(FeRh)3
Alexandria ALEXAlex-ID: agm005993463 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_294_spg65
VRh3 Fe
2023-08-07 22:11:12.411936
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993463).
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
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# CIF generated by HEAS from Alexandria entry agm005993463
data_agm005993463
_cell_length_a 5.95051
_cell_length_b 5.95050
_cell_length_c 5.47858
_cell_angle_alpha 90.01805
_cell_angle_beta 90.01804
_cell_angle_gamma 90.24648
_cell_volume 193.98669
_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
V1 V 0.25213 0.25213 0.99998 1.00000
V2 V 0.74787 0.74787 0.00002 1.00000
Fe1 Fe 0.34505 0.34505 0.50059 1.00000
Fe2 Fe 0.25259 0.74741 0.50000 1.00000
Fe3 Fe 0.74741 0.25259 0.50000 1.00000
Fe4 Fe 0.33699 0.66301 0.00000 1.00000
Fe5 Fe 0.66301 0.33699 1.00000 1.00000
Fe6 Fe 0.65495 0.65495 0.49941 1.00000
Rh1 Rh 1.00000 1.00000 0.75054 1.00000
Rh2 Rh 0.49989 0.00014 0.25125 1.00000
Rh3 Rh 0.00014 0.49989 0.25125 1.00000
Rh4 Rh 0.50011 0.99986 0.74875 1.00000
Rh5 Rh 0.99986 0.50011 0.74875 1.00000
Rh6 Rh 0.00000 0.00000 0.24946 1.00000
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