Mn2(ZnFe)3
Alexandria ALEXAlex-ID: agm010022358 · 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
A2B3C3_121_spg63
Zn9Fe4 Mn Fe
2024-05-29 20:47:04.970841
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010022358).
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 agm010022358
data_agm010022358
_cell_length_a 5.08109
_cell_length_b 5.08109
_cell_length_c 16.19757
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 151.61563
_cell_volume 198.79605
_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 0.74923 0.25077 0.87900 1.00000
Mn2 Mn 0.25077 0.74923 0.37900 1.00000
Mn3 Mn 0.74923 0.25077 0.62100 1.00000
Mn4 Mn 0.25077 0.74923 0.12100 1.00000
Zn1 Zn 0.51473 0.48527 0.37708 1.00000
Zn2 Zn 0.48527 0.51473 0.87708 1.00000
Zn3 Zn 0.51473 0.48527 0.12292 1.00000
Zn4 Zn 0.48527 0.51473 0.62292 1.00000
Zn5 Zn 0.86854 0.13146 0.25000 1.00000
Zn6 Zn 0.13146 0.86854 0.75000 1.00000
Fe1 Fe 0.87318 0.12682 0.49464 1.00000
Fe2 Fe 0.12682 0.87318 0.99464 1.00000
Fe3 Fe 0.87318 0.12682 0.00536 1.00000
Fe4 Fe 0.12682 0.87318 0.50536 1.00000
Fe5 Fe 0.13441 0.86559 0.25000 1.00000
Fe6 Fe 0.86559 0.13441 0.75000 1.00000
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