KFe2(MoO5)2
Alexandria ALEXAlex-ID: agm005285672 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D10_87_spg12
KFe(MoO4)2 Fe2O3 KO12 Fe2(MoO4)3
2023-05-06 23:55:22.204543
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285672).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005285672
data_agm005285672
_cell_length_a 5.84776
_cell_length_b 5.84776
_cell_length_c 8.78762
_cell_angle_alpha 70.13980
_cell_angle_beta 70.13980
_cell_angle_gamma 61.55580
_cell_volume 242.69320
_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 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
Mo1 Mo 0.93924 0.93924 0.24194 1.00000
Mo2 Mo 0.06076 0.06076 0.75806 1.00000
O1 O 0.68693 0.68693 0.92082 1.00000
O2 O 0.31307 0.31307 0.07918 1.00000
O3 O 0.81276 0.29443 0.21273 1.00000
O4 O 0.29443 0.81276 0.21273 1.00000
O5 O 0.18724 0.70557 0.78727 1.00000
O6 O 0.70557 0.18724 0.78727 1.00000
O7 O 0.81431 0.81431 0.44642 1.00000
O8 O 0.18569 0.18569 0.55358 1.00000
O9 O 0.83774 0.83774 0.10003 1.00000
O10 O 0.16226 0.16226 0.89997 1.00000
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