K3SmEr2O6
Alexandria ALEXAlex-ID: agm034000560 · 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
AB2C3D6_28_spg12
KSmO2 KErO2
2025-02-25 14:28:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034000560).
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
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# CIF generated by HEAS from Alexandria entry agm034000560
data_agm034000560
_cell_length_a 8.23221
_cell_length_b 8.23221
_cell_length_c 7.45334
_cell_angle_alpha 72.03734
_cell_angle_beta 107.96266
_cell_angle_gamma 155.51369
_cell_volume 198.65693
_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 0.50000 1.00000
K2 K 0.83226 0.16774 0.16839 1.00000
K3 K 0.16774 0.83226 0.83161 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.83191 0.16809 0.66371 1.00000
Er2 Er 0.16809 0.83191 0.33629 1.00000
O1 O 0.34412 0.65588 0.87420 1.00000
O2 O 0.68210 0.31790 0.54617 1.00000
O3 O 0.65588 0.34412 0.12580 1.00000
O4 O 0.01715 0.98285 0.22275 1.00000
O5 O 0.98285 0.01715 0.77725 1.00000
O6 O 0.31790 0.68210 0.45383 1.00000
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