KLaCeHfO6
Alexandria ALEXAlex-ID: agm005229221 · 空间群: P4_2/nnm (#134)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_7_spg13
CeO2 KLaHf2O6 K2CeO3 La2O3
2024-10-10 11:01:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229221).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005229221
data_agm005229221
_cell_length_a 8.34546
_cell_length_b 8.54218
_cell_length_c 8.53627
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 608.53755
_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 0.00000 0.50000 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
K3 K 0.00000 0.50000 0.00000 1.00000
K4 K 0.00000 0.00000 0.50000 1.00000
La1 La 0.00000 0.50000 0.50000 1.00000
La2 La 0.50000 0.00000 0.00000 1.00000
La3 La 0.00000 0.00000 0.00000 1.00000
La4 La 0.50000 0.50000 0.50000 1.00000
Ce1 Ce 0.75000 0.75000 0.75000 1.00000
Ce2 Ce 0.25000 0.25000 0.75000 1.00000
Ce3 Ce 0.25000 0.75000 0.25000 1.00000
Ce4 Ce 0.75000 0.25000 0.25000 1.00000
Hf1 Hf 0.25000 0.25000 0.25000 1.00000
Hf2 Hf 0.75000 0.75000 0.25000 1.00000
Hf3 Hf 0.75000 0.25000 0.75000 1.00000
Hf4 Hf 0.25000 0.75000 0.75000 1.00000
O1 O 0.01052 0.19903 0.19833 1.00000
O2 O 0.98948 0.80097 0.19833 1.00000
O3 O 0.98948 0.19903 0.80167 1.00000
O4 O 0.01052 0.80097 0.80167 1.00000
O5 O 0.30088 0.00855 0.23500 1.00000
O6 O 0.30088 0.99145 0.76500 1.00000
O7 O 0.69912 0.99145 0.23500 1.00000
O8 O 0.69912 0.00855 0.76500 1.00000
O9 O 0.30151 0.23553 0.00856 1.00000
O10 O 0.69849 0.23553 0.99144 1.00000
O11 O 0.30151 0.76447 0.99144 1.00000
O12 O 0.69849 0.76447 0.00856 1.00000
O13 O 0.48948 0.30097 0.30167 1.00000
O14 O 0.51052 0.69903 0.30167 1.00000
O15 O 0.51052 0.30097 0.69833 1.00000
O16 O 0.48948 0.69903 0.69833 1.00000
O17 O 0.19912 0.49145 0.26500 1.00000
O18 O 0.19912 0.50855 0.73500 1.00000
O19 O 0.80088 0.50855 0.26500 1.00000
O20 O 0.80088 0.49145 0.73500 1.00000
O21 O 0.19849 0.26447 0.49144 1.00000
O22 O 0.80151 0.26447 0.50856 1.00000
O23 O 0.19849 0.73553 0.50856 1.00000
O24 O 0.80151 0.73553 0.49144 1.00000
