K2LaMnO4
Alexandria ALEXAlex-ID: agm004868698 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_472_spg15
KMnO2 KLaO2
2022-07-18 20:35:28.001874
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004868698).
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 agm004868698
data_agm004868698
_cell_length_a 6.86152
_cell_length_b 6.86152
_cell_length_c 7.52156
_cell_angle_alpha 117.03287
_cell_angle_beta 117.03296
_cell_angle_gamma 88.15773
_cell_volume 274.09356
_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 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.50000 0.50000 1.00000 1.00000
La1 La 0.00000 0.50000 0.00001 1.00000
La2 La 1.00000 0.50000 0.49999 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.99999 0.00000 1.00000 1.00000
O1 O 0.16311 0.75146 0.92984 1.00000
O2 O 0.74853 0.33690 0.57016 1.00000
O3 O 0.25147 0.66309 0.42984 1.00000
O4 O 0.83691 0.24854 0.07016 1.00000
O5 O 0.84430 0.82113 0.05744 1.00000
O6 O 0.67886 0.65570 0.44256 1.00000
O7 O 0.32113 0.34431 0.55744 1.00000
O8 O 0.15570 0.17887 0.94256 1.00000
获取直接链接