K2V2FeO7
Alexandria ALEXAlex-ID: agm032175384 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_53_spg14
K2V2FeO7
2024-12-20 06:03:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032175384).
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 agm032175384
data_agm032175384
_cell_length_a 8.65356
_cell_length_b 8.65356
_cell_length_c 11.49500
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 860.79227
_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 0.31794 0.31794 0.00000 1.00000
K2 K 0.18206 0.81794 0.50000 1.00000
K3 K 0.81794 0.18206 0.50000 1.00000
K4 K 0.68206 0.68206 0.00000 1.00000
K5 K 0.14887 0.85113 0.00000 1.00000
K6 K 0.64887 0.64887 0.50000 1.00000
K7 K 0.35113 0.35113 0.50000 1.00000
K8 K 0.85113 0.14887 0.00000 1.00000
V1 V 0.13968 0.13968 0.71557 1.00000
V2 V 0.86032 0.86032 0.71557 1.00000
V3 V 0.13968 0.13968 0.28443 1.00000
V4 V 0.63968 0.36032 0.21557 1.00000
V5 V 0.36032 0.63968 0.21557 1.00000
V6 V 0.36032 0.63968 0.78443 1.00000
V7 V 0.63968 0.36032 0.78443 1.00000
V8 V 0.86032 0.86032 0.28443 1.00000
Fe1 Fe 0.50000 0.00000 0.75000 1.00000
Fe2 Fe 0.50000 0.00000 0.25000 1.00000
Fe3 Fe 0.00000 0.50000 0.75000 1.00000
Fe4 Fe 0.00000 0.50000 0.25000 1.00000
O1 O 0.13820 0.13820 0.86166 1.00000
O2 O 0.86180 0.86180 0.86166 1.00000
O3 O 0.13820 0.13820 0.13834 1.00000
O4 O 0.63820 0.36180 0.36166 1.00000
O5 O 0.36180 0.63820 0.36166 1.00000
O6 O 0.36180 0.63820 0.63834 1.00000
O7 O 0.63820 0.36180 0.63834 1.00000
O8 O 0.86180 0.86180 0.13834 1.00000
O9 O 0.91075 0.67972 0.33893 1.00000
O10 O 0.08925 0.32028 0.33893 1.00000
O11 O 0.67972 0.91075 0.66107 1.00000
O12 O 0.17972 0.58925 0.83893 1.00000
O13 O 0.82028 0.41075 0.83893 1.00000
O14 O 0.58925 0.17972 0.16107 1.00000
O15 O 0.41075 0.82028 0.16107 1.00000
O16 O 0.32028 0.08925 0.66107 1.00000
O17 O 0.08925 0.32028 0.66107 1.00000
O18 O 0.91075 0.67972 0.66107 1.00000
O19 O 0.32028 0.08925 0.33893 1.00000
O20 O 0.82028 0.41075 0.16107 1.00000
O21 O 0.50000 0.50000 0.15696 1.00000
O22 O 0.00000 0.00000 0.65696 1.00000
O23 O 0.00000 0.00000 0.34304 1.00000
O24 O 0.50000 0.50000 0.84304 1.00000
O25 O 0.67972 0.91075 0.33893 1.00000
O26 O 0.58925 0.17972 0.83893 1.00000
O27 O 0.41075 0.82028 0.83893 1.00000
O28 O 0.17972 0.58925 0.16107 1.00000
