KCe(SeO4)2
Alexandria ALEXAlex-ID: agm077635009 · 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
ABC2D8_14_spg1
Ce(SeO3)2 CeO2 K2Se2O7 CeSeO5
2025-01-09 23:51:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077635009).
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 agm077635009
data_agm077635009
_cell_length_a 5.72038
_cell_length_b 5.72038
_cell_length_c 7.08932
_cell_angle_alpha 73.01096
_cell_angle_beta 106.98904
_cell_angle_gamma 113.24630
_cell_volume 199.67564
_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 0.00000 1.00000
Ce1 Ce 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.71484 0.28516 0.66875 1.00000
Se2 Se 0.28516 0.71484 0.33125 1.00000
O1 O 0.58219 0.84021 0.27333 1.00000
O2 O 0.41781 0.15979 0.72667 1.00000
O3 O 0.84021 0.58219 0.72667 1.00000
O4 O 0.15979 0.41781 0.27333 1.00000
O5 O 0.89943 0.10057 0.79411 1.00000
O6 O 0.10057 0.89943 0.20589 1.00000
O7 O 0.29692 0.70308 0.57256 1.00000
O8 O 0.70308 0.29692 0.42744 1.00000
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