Mn2V5CrRu2
Alexandria ALEXAlex-ID: agm005135071 · 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
V3CrRu2 V2CrRu Mn4V5Ru
2022-07-15 06:23:24.117166
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005135071).
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 agm005135071
data_agm005135071
_cell_length_a 2.97180
_cell_length_b 9.39198
_cell_length_c 9.39198
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 262.14078
_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
Mn1 Mn 0.00000 0.13256 0.63256 1.00000
Mn2 Mn 0.00000 0.86744 0.36744 1.00000
Mn3 Mn 0.00000 0.63256 0.86744 1.00000
Mn4 Mn 0.00000 0.36744 0.13256 1.00000
V1 V 0.50000 0.19750 0.05424 1.00000
V2 V 0.50000 0.80250 0.94576 1.00000
V3 V 0.50000 0.05424 0.80250 1.00000
V4 V 0.50000 0.69750 0.44576 1.00000
V5 V 0.50000 0.94576 0.19750 1.00000
V6 V 0.50000 0.30250 0.55424 1.00000
V7 V 0.50000 0.55424 0.69750 1.00000
V8 V 0.50000 0.44576 0.30250 1.00000
V9 V 0.50000 0.50000 0.00000 1.00000
V10 V 0.50000 0.00000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.50000 0.50000 1.00000
Ru1 Ru 0.00000 0.67245 0.17245 1.00000
Ru2 Ru 0.00000 0.32755 0.82755 1.00000
Ru3 Ru 0.00000 0.17245 0.32755 1.00000
Ru4 Ru 0.00000 0.82755 0.67245 1.00000
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