Ce4ScO10
Alexandria ALEXAlex-ID: agm006010052 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_8_spg166
CeO4 CeO2 Sc2O3
2023-08-08 10:18:06.289582
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010052).
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 agm006010052
data_agm006010052
_cell_length_a 3.83893
_cell_length_b 3.83893
_cell_length_c 15.56398
_cell_angle_alpha 82.91583
_cell_angle_beta 82.91583
_cell_angle_gamma 60.00000
_cell_volume 196.61822
_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
Ce1 Ce 0.39686 0.39686 0.80941 1.00000
Ce2 Ce 0.79896 0.79896 0.60312 1.00000
Ce3 Ce 0.20104 0.20104 0.39688 1.00000
Ce4 Ce 0.60314 0.60314 0.19059 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
O1 O 0.95369 0.95369 0.13894 1.00000
O2 O 0.14951 0.14951 0.55147 1.00000
O3 O 0.55161 0.55161 0.34516 1.00000
O4 O 0.34569 0.34569 0.96294 1.00000
O5 O 0.74743 0.74743 0.75770 1.00000
O6 O 0.65431 0.65431 0.03706 1.00000
O7 O 0.85049 0.85049 0.44853 1.00000
O8 O 0.25257 0.25257 0.24230 1.00000
O9 O 0.04631 0.04631 0.86106 1.00000
O10 O 0.44839 0.44839 0.65484 1.00000
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