K2ErTiO4
Alexandria ALEXAlex-ID: agm004852237 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_416_spg31
K2TiO3 Er2O3 K TiO
2022-07-18 22:17:00.824083
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852237).
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 agm004852237
data_agm004852237
_cell_length_a 5.97470
_cell_length_b 7.35947
_cell_length_c 7.34084
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 322.78103
_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 0.48096 0.34166 0.24279 1.00000
K2 K 0.48096 0.34166 0.75721 1.00000
K3 K 0.98096 0.65834 0.74279 1.00000
K4 K 0.98096 0.65834 0.25721 1.00000
Er1 Er 0.99839 0.15978 0.50000 1.00000
Er2 Er 0.49839 0.84022 0.00000 1.00000
Ti1 Ti 0.50342 0.87174 0.50000 1.00000
Ti2 Ti 0.00342 0.12826 0.00000 1.00000
O1 O 0.30625 0.08271 0.00000 1.00000
O2 O 0.80625 0.91729 0.50000 1.00000
O3 O 0.34527 0.08948 0.50000 1.00000
O4 O 0.84527 0.91052 0.00000 1.00000
O5 O 0.44235 0.74982 0.71462 1.00000
O6 O 0.94235 0.25018 0.21462 1.00000
O7 O 0.94235 0.25018 0.78538 1.00000
O8 O 0.44235 0.74982 0.28538 1.00000
获取直接链接