ThSc(FeO3)2
Alexandria ALEXAlex-ID: agm004952084 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
Fe3O4 Sc2O3 ThO2 FeO
2022-07-31 05:28:24.452421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004952084).
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 agm004952084
data_agm004952084
_cell_length_a 5.42747
_cell_length_b 5.42756
_cell_length_c 5.71293
_cell_angle_alpha 61.63802
_cell_angle_beta 61.63728
_cell_angle_gamma 59.99888
_cell_volume 121.85950
_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
Th1 Th 0.29908 0.29908 0.10275 1.00000
Sc1 Sc 0.81001 0.81001 0.56998 1.00000
Fe1 Fe 0.51592 0.51592 0.45224 1.00000
Fe2 Fe 0.01725 0.01726 0.94824 1.00000
O1 O 0.66114 0.23314 0.24800 1.00000
O2 O 0.23315 0.85771 0.24800 1.00000
O3 O 0.85771 0.66116 0.24799 1.00000
O4 O 0.40827 0.73084 0.73267 1.00000
O5 O 0.73086 0.12822 0.73266 1.00000
O6 O 0.12821 0.40827 0.73268 1.00000
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