NdFe2MoO6
Alexandria ALEXAlex-ID: agm004953124 · 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
ABC2D6_266_spg146
Fe3O4 Nd2Mo2O7 FeO
2022-07-29 20:50:40.490130
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004953124).
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 agm004953124
data_agm004953124
_cell_length_a 5.45453
_cell_length_b 5.49781
_cell_length_c 5.77702
_cell_angle_alpha 61.48234
_cell_angle_beta 63.92512
_cell_angle_gamma 61.00965
_cell_volume 128.17248
_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
Nd1 Nd 0.80842 0.80161 0.59117 1.00000
Fe1 Fe 0.52287 0.53639 0.43008 1.00000
Fe2 Fe 0.02100 0.00970 0.94930 1.00000
Mo1 Mo 0.31846 0.32554 0.04571 1.00000
O1 O 0.57607 0.23889 0.23342 1.00000
O2 O 0.23203 0.93305 0.24346 1.00000
O3 O 0.94229 0.58055 0.22774 1.00000
O4 O 0.37857 0.70994 0.76677 1.00000
O5 O 0.70695 0.15189 0.75915 1.00000
O6 O 0.15495 0.37404 0.76840 1.00000
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