KYFeMoO6
Alexandria ALEXAlex-ID: agm011363094 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_11_spg129
K9Y(MoO4)6 Y3MoO7 YFeO3 FeO MoO2
2024-04-10 04:27:03.604196
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011363094).
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 agm011363094
data_agm011363094
_cell_length_a 5.54012
_cell_length_b 5.38327
_cell_length_c 9.34378
_cell_angle_alpha 87.06940
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 278.30403
_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
K1 K 0.22724 0.23720 0.98846 1.00000
K2 K 0.72724 0.76280 0.01154 1.00000
Y1 Y 0.17419 0.27212 0.49950 1.00000
Y2 Y 0.67419 0.72788 0.50050 1.00000
Fe1 Fe 0.21998 0.74801 0.70104 1.00000
Fe2 Fe 0.71998 0.25199 0.29896 1.00000
Mo1 Mo 0.23023 0.78175 0.26485 1.00000
Mo2 Mo 0.73023 0.21825 0.73515 1.00000
O1 O 0.96240 0.56855 0.34551 1.00000
O2 O 0.46240 0.43145 0.65449 1.00000
O3 O 0.94059 0.52301 0.65953 1.00000
O4 O 0.44059 0.47699 0.34047 1.00000
O5 O 0.54147 0.93005 0.74839 1.00000
O6 O 0.04147 0.06995 0.25161 1.00000
O7 O 0.53044 0.94407 0.24448 1.00000
O8 O 0.03044 0.05593 0.75552 1.00000
O9 O 0.28272 0.87142 0.48792 1.00000
O10 O 0.78272 0.12858 0.51208 1.00000
O11 O 0.20736 0.69475 0.08102 1.00000
O12 O 0.70736 0.30525 0.91898 1.00000
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