Sm2MnHO6
Alexandria ALEXAlex-ID: agm004987282 · 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
ABC2D6_376_spg139
SmO2 SmMn2O5 H2O
2022-07-23 16:49:51.653544
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004987282).
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 agm004987282
data_agm004987282
_cell_length_a 5.38241
_cell_length_b 4.84358
_cell_length_c 5.62219
_cell_angle_alpha 115.51551
_cell_angle_beta 121.44990
_cell_angle_gamma 90.00000
_cell_volume 107.92888
_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 0.25331 0.26380 0.52760 1.00000
Sm2 Sm 0.74669 0.73620 0.47240 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
H1 H 0.50000 0.00000 0.00000 1.00000
O1 O 0.31078 0.72499 0.44998 1.00000
O2 O 0.21420 0.19390 0.90810 1.00000
O3 O 0.78580 0.28580 0.09190 1.00000
O4 O 0.21420 0.71420 0.90810 1.00000
O5 O 0.78580 0.80610 0.09190 1.00000
O6 O 0.68922 0.27501 0.55002 1.00000
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