BaSrSm4O8
Alexandria ALEXAlex-ID: agm005284227 · 空间群: Pmc2_1 (#26)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_9_spg11
BaSm2O4 SrO Sm2O3
2023-05-12 04:44:47.718078
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284227).
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 agm005284227
data_agm005284227
_cell_length_a 3.55540
_cell_length_b 10.47876
_cell_length_c 12.37848
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 461.17455
_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
Ba1 Ba 0.50000 0.74955 0.60143 1.00000
Ba2 Ba 0.50000 0.24955 0.39857 1.00000
Sr1 Sr 0.00000 0.25590 0.89525 1.00000
Sr2 Sr 0.00000 0.75590 0.10475 1.00000
Sm1 Sm 0.50000 0.08146 0.64386 1.00000
Sm2 Sm 0.50000 0.58146 0.35614 1.00000
Sm3 Sm 0.00000 0.92190 0.86630 1.00000
Sm4 Sm 0.00000 0.42190 0.13370 1.00000
Sm5 Sm 0.50000 0.07490 0.13611 1.00000
Sm6 Sm 0.50000 0.57490 0.86389 1.00000
Sm7 Sm 0.00000 0.92433 0.36078 1.00000
Sm8 Sm 0.00000 0.42433 0.63922 1.00000
O1 O 0.50000 0.98462 0.46858 1.00000
O2 O 0.50000 0.48462 0.53142 1.00000
O3 O 0.00000 0.00495 0.03765 1.00000
O4 O 0.00000 0.50495 0.96235 1.00000
O5 O 0.50000 0.37214 0.77074 1.00000
O6 O 0.50000 0.87214 0.22926 1.00000
O7 O 0.00000 0.62150 0.73347 1.00000
O8 O 0.00000 0.12150 0.26653 1.00000
O9 O 0.50000 0.28704 0.07284 1.00000
O10 O 0.50000 0.78704 0.92716 1.00000
O11 O 0.00000 0.71191 0.41742 1.00000
O12 O 0.00000 0.21191 0.58258 1.00000
O13 O 0.50000 0.07728 0.83390 1.00000
O14 O 0.50000 0.57728 0.16610 1.00000
O15 O 0.00000 0.93251 0.67861 1.00000
O16 O 0.00000 0.43251 0.32139 1.00000
