Sr3YFe2(MoO6)2
Alexandria ALEXAlex-ID: agm010714909 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_32_spg1
Sr2FeMoO6 SrMoO3 FeO SrMoO4 Y2O3
2024-04-08 01:55:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010714909).
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 agm010714909
data_agm010714909
_cell_length_a 5.59896
_cell_length_b 5.73962
_cell_length_c 7.98404
_cell_angle_alpha 90.43160
_cell_angle_beta 90.11688
_cell_angle_gamma 90.29220
_cell_volume 256.56312
_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
Sr1 Sr 0.01137 0.04336 0.25276 1.00000
Sr2 Sr 0.49507 0.52909 0.25102 1.00000
Sr3 Sr 0.99127 0.95977 0.74870 1.00000
Y1 Y 0.51808 0.44394 0.74971 1.00000
Fe1 Fe 0.00278 0.49953 0.50161 1.00000
Fe2 Fe 0.50111 0.99173 0.99749 1.00000
Mo1 Mo 0.00731 0.50030 0.99739 1.00000
Mo2 Mo 0.49448 0.99677 0.50143 1.00000
O1 O 0.77726 0.22841 0.54808 1.00000
O2 O 0.28801 0.29044 0.02979 1.00000
O3 O 0.20602 0.79133 0.46721 1.00000
O4 O 0.69638 0.69528 0.94312 1.00000
O5 O 0.28881 0.28633 0.46734 1.00000
O6 O 0.79180 0.24061 0.94934 1.00000
O7 O 0.69620 0.70275 0.55510 1.00000
O8 O 0.18383 0.77986 0.03565 1.00000
O9 O 0.93439 0.48480 0.25035 1.00000
O10 O 0.43373 0.03750 0.73724 1.00000
O11 O 0.11251 0.51643 0.74871 1.00000
O12 O 0.56960 0.98177 0.26794 1.00000
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