Zn(Fe3B)2
Alexandria ALEXAlex-ID: agm005699652 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_798_spg71
Fe2B Zn9Fe4 Fe
2023-07-06 11:14:41.725711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005699652).
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 agm005699652
data_agm005699652
_cell_length_a 6.22138
_cell_length_b 6.22138
_cell_length_c 6.22138
_cell_angle_alpha 103.28650
_cell_angle_beta 110.43857
_cell_angle_gamma 114.89627
_cell_volume 183.45991
_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
Zn1 Zn 0.00000 0.50000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.48942 0.29213 0.19729 1.00000
Fe2 Fe 0.51058 0.70787 0.80271 1.00000
Fe3 Fe 0.90516 0.70787 0.19729 1.00000
Fe4 Fe 0.09484 0.29213 0.80271 1.00000
Fe5 Fe 0.21857 0.75332 0.97190 1.00000
Fe6 Fe 0.78143 0.24668 0.02810 1.00000
Fe7 Fe 0.78143 0.75332 0.53475 1.00000
Fe8 Fe 0.21857 0.24668 0.46525 1.00000
Fe9 Fe 0.30035 0.98153 0.68117 1.00000
Fe10 Fe 0.69965 0.01847 0.31883 1.00000
Fe11 Fe 0.69965 0.38082 0.68117 1.00000
Fe12 Fe 0.30035 0.61918 0.31883 1.00000
B1 B 0.50000 0.38522 0.88522 1.00000
B2 B 0.50000 0.61478 0.11478 1.00000
B3 B 0.36322 0.00000 0.36322 1.00000
B4 B 0.63678 1.00000 0.63678 1.00000
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