Mn5Cr2Ru
Alexandria ALEXAlex-ID: agm044290280 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1261_spg63
MnCr15 Mn MnRu3
2024-10-22 05:13:21.794261
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044290280).
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 agm044290280
data_agm044290280
_cell_length_a 8.39696
_cell_length_b 8.39696
_cell_length_c 8.66074
_cell_angle_alpha 90.00197
_cell_angle_beta 90.00197
_cell_angle_gamma 162.06063
_cell_volume 188.08966
_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 0.77713 0.22291 0.39094 1.00000
Mn2 Mn 0.22287 0.77709 0.60906 1.00000
Mn3 Mn 0.77709 0.22287 0.10906 1.00000
Mn4 Mn 0.22291 0.77713 0.89094 1.00000
Mn5 Mn 0.62799 0.37178 0.47685 1.00000
Mn6 Mn 0.37201 0.62822 0.52315 1.00000
Mn7 Mn 0.62822 0.37201 0.02315 1.00000
Mn8 Mn 0.37178 0.62799 0.97685 1.00000
Mn9 Mn 0.39092 0.60908 0.25000 1.00000
Mn10 Mn 0.60908 0.39092 0.75000 1.00000
Cr1 Cr 0.17178 0.82822 0.25000 1.00000
Cr2 Cr 0.82822 0.17178 0.75000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
Cr4 Cr 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.53618 0.46382 0.25000 1.00000
Ru2 Ru 0.46382 0.53618 0.75000 1.00000
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