Sm9C4Cl8O
Alexandria ALEXAlex-ID: agm008989586 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8D9_1_spg59
Sm4C2Cl5 Sm2CCl SmClO
2024-11-07 04:52:23.353325
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008989586).
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 agm008989586
data_agm008989586
_cell_length_a 3.82128
_cell_length_b 10.78908
_cell_length_c 28.84218
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1189.10867
_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 0.00000 0.79080 0.56762 1.00000
Sm2 Sm 0.50000 0.39314 0.28325 1.00000
Sm3 Sm 0.00000 0.42328 0.00000 1.00000
Sm4 Sm 0.50000 0.20920 0.06762 1.00000
Sm5 Sm 0.00000 0.60686 0.78325 1.00000
Sm6 Sm 0.50000 0.39314 0.71675 1.00000
Sm7 Sm 0.50000 0.57672 0.50000 1.00000
Sm8 Sm 0.00000 0.48892 0.38835 1.00000
Sm9 Sm 0.00000 0.60686 0.21675 1.00000
Sm10 Sm 0.50000 0.51108 0.88835 1.00000
Sm11 Sm 0.00000 0.48892 0.61165 1.00000
Sm12 Sm 0.50000 0.51108 0.11165 1.00000
Sm13 Sm 0.00000 0.29407 0.82384 1.00000
Sm14 Sm 0.00000 0.29407 0.17616 1.00000
Sm15 Sm 0.00000 0.79080 0.43238 1.00000
Sm16 Sm 0.50000 0.20920 0.93238 1.00000
Sm17 Sm 0.50000 0.70593 0.67616 1.00000
Sm18 Sm 0.50000 0.70593 0.32384 1.00000
C1 C 0.00000 0.54917 0.69488 1.00000
C2 C 0.50000 0.45083 0.80512 1.00000
C3 C 0.50000 0.64794 0.58892 1.00000
C4 C 0.50000 0.64794 0.41108 1.00000
C5 C 0.00000 0.35206 0.91108 1.00000
C6 C 0.00000 0.54917 0.30512 1.00000
C7 C 0.00000 0.35206 0.08892 1.00000
C8 C 0.50000 0.45083 0.19488 1.00000
Cl1 Cl 0.50000 0.10101 0.84468 1.00000
Cl2 Cl 0.50000 0.30010 0.37767 1.00000
Cl3 Cl 0.50000 0.79703 0.23224 1.00000
Cl4 Cl 0.50000 0.30010 0.62233 1.00000
Cl5 Cl 0.00000 0.69990 0.87767 1.00000
Cl6 Cl 0.00000 0.20297 0.26776 1.00000
Cl7 Cl 0.50000 0.61503 0.00000 1.00000
Cl8 Cl 0.50000 0.10101 0.15532 1.00000
Cl9 Cl 0.00000 0.20297 0.73224 1.00000
Cl10 Cl 0.00000 0.69990 0.12233 1.00000
Cl11 Cl 0.00000 0.89899 0.65532 1.00000
Cl12 Cl 0.00000 0.89899 0.34468 1.00000
Cl13 Cl 0.50000 0.79703 0.76776 1.00000
Cl14 Cl 0.00000 0.38497 0.50000 1.00000
Cl15 Cl 0.50000 0.92516 0.50000 1.00000
Cl16 Cl 0.00000 0.07484 0.00000 1.00000
O1 O 0.00000 0.68739 0.50000 1.00000
O2 O 0.50000 0.31261 0.00000 1.00000
