SmMnClO2
Alexandria ALEXAlex-ID: agm005014435 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1655_spg11
SmClO MnO
2022-07-04 20:51:47.199951
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014435).
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 agm005014435
data_agm005014435
_cell_length_a 4.10867
_cell_length_b 6.36015
_cell_length_c 7.87851
_cell_angle_alpha 95.59432
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 204.89850
_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
Sm1 Sm 0.75000 0.19755 0.62320 1.00000
Sm2 Sm 0.25000 0.80245 0.37680 1.00000
Mn1 Mn 0.25000 0.93403 0.86115 1.00000
Mn2 Mn 0.75000 0.06597 0.13885 1.00000
Cl1 Cl 0.75000 0.45183 0.30053 1.00000
Cl2 Cl 0.25000 0.54817 0.69947 1.00000
O1 O 0.75000 0.05959 0.87450 1.00000
O2 O 0.25000 0.94041 0.12550 1.00000
O3 O 0.25000 0.04200 0.61357 1.00000
O4 O 0.75000 0.95800 0.38643 1.00000
获取直接链接