Zr2MnRu3
Alexandria ALEXAlex-ID: agm032989031 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4629_spg15
MnRu3 Mn ZrRu
2025-04-14 04:03:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032989031).
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 agm032989031
data_agm032989031
_cell_length_a 7.15474
_cell_length_b 7.15474
_cell_length_c 7.84217
_cell_angle_alpha 90.04012
_cell_angle_beta 89.95988
_cell_angle_gamma 101.41628
_cell_volume 393.49976
_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 0.62282 0.12829 0.24079 1.00000
Zr2 Zr 0.21318 0.05110 0.42196 1.00000
Zr3 Zr 0.78682 0.94890 0.57804 1.00000
Zr4 Zr 0.37718 0.87171 0.75921 1.00000
Zr5 Zr 0.87171 0.37718 0.74079 1.00000
Zr6 Zr 0.94890 0.78682 0.92196 1.00000
Zr7 Zr 0.05110 0.21318 0.07804 1.00000
Zr8 Zr 0.12829 0.62282 0.25921 1.00000
Mn1 Mn 0.70299 0.54229 0.41560 1.00000
Mn2 Mn 0.29701 0.45771 0.58440 1.00000
Mn3 Mn 0.45771 0.29701 0.91560 1.00000
Mn4 Mn 0.54229 0.70299 0.08440 1.00000
Ru1 Ru 0.46025 0.78475 0.41570 1.00000
Ru2 Ru 0.95682 0.29138 0.41476 1.00000
Ru3 Ru 0.53975 0.21525 0.58430 1.00000
Ru4 Ru 0.04318 0.70862 0.58524 1.00000
Ru5 Ru 0.61503 0.61503 0.75000 1.00000
Ru6 Ru 0.12906 0.12906 0.75000 1.00000
Ru7 Ru 0.21525 0.53975 0.91570 1.00000
Ru8 Ru 0.70862 0.04318 0.91476 1.00000
Ru9 Ru 0.78475 0.46025 0.08430 1.00000
Ru10 Ru 0.29138 0.95682 0.08524 1.00000
Ru11 Ru 0.38497 0.38497 0.25000 1.00000
Ru12 Ru 0.87094 0.87094 0.25000 1.00000
