MnFeO4
Alexandria ALEXAlex-ID: agm005285071 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_277_spg74
MnO8 MnO2 Fe2O3
2023-05-05 07:25:19.153535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285071).
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 agm005285071
data_agm005285071
_cell_length_a 5.84787
_cell_length_b 5.84787
_cell_length_c 5.84787
_cell_angle_alpha 121.79311
_cell_angle_beta 120.24554
_cell_angle_gamma 88.24875
_cell_volume 139.12743
_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 0.50000 0.50000 0.00000 1.00000
Mn2 Mn 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.38747 0.13747 0.25000 1.00000
Fe2 Fe 0.61253 0.86253 0.75000 1.00000
O1 O 0.23064 0.72686 0.50378 1.00000
O2 O 0.72309 0.72686 0.99622 1.00000
O3 O 0.74741 0.72473 0.47732 1.00000
O4 O 0.74741 0.27009 0.02268 1.00000
O5 O 0.76936 0.27314 0.49622 1.00000
O6 O 0.27691 0.27314 0.00378 1.00000
O7 O 0.25259 0.27527 0.52268 1.00000
O8 O 0.25259 0.72991 0.97732 1.00000
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