K3Ce3YSe8
Alexandria ALEXAlex-ID: agm042289134 · 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
AB3C3D8_88_spg12
K2(CeSe2)3 KYSe2
2025-03-05 04:34:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042289134).
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 agm042289134
data_agm042289134
_cell_length_a 8.58678
_cell_length_b 8.58678
_cell_length_c 9.22531
_cell_angle_alpha 61.92473
_cell_angle_beta 118.07527
_cell_angle_gamma 120.10568
_cell_volume 494.08309
_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 0.00000 0.00000 0.50000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
K3 K 0.50000 0.00000 0.50000 1.00000
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Ce2 Ce 0.00000 0.50000 0.00000 1.00000
Ce3 Ce 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.26643 0.73357 0.79338 1.00000
Se2 Se 0.73357 0.26643 0.20662 1.00000
Se3 Se 0.76513 0.23487 0.79640 1.00000
Se4 Se 0.23487 0.76513 0.20360 1.00000
Se5 Se 0.26744 0.23799 0.79869 1.00000
Se6 Se 0.73256 0.76201 0.20131 1.00000
Se7 Se 0.76201 0.73256 0.79869 1.00000
Se8 Se 0.23799 0.26744 0.20131 1.00000
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