Sm3C2Cl
Alexandria ALEXAlex-ID: agm005804810 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_39_spg63
Sm4C5 Sm2CCl Sm2C
2023-08-07 08:25:55.661351
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804810).
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 agm005804810
data_agm005804810
_cell_length_a 3.87965
_cell_length_b 7.13419
_cell_length_c 10.57347
_cell_angle_alpha 90.00005
_cell_angle_beta 90.00000
_cell_angle_gamma 105.77770
_cell_volume 281.62827
_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 0.60685 0.21371 0.06954 1.00000
Sm2 Sm 0.06695 0.13390 0.75000 1.00000
Sm3 Sm 0.60685 0.21371 0.43047 1.00000
Sm4 Sm 0.93305 0.86610 0.25000 1.00000
Sm5 Sm 0.39315 0.78629 0.93046 1.00000
Sm6 Sm 0.39315 0.78629 0.56953 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.00000 0.00000 0.50000 1.00000
C3 C 0.52569 0.05138 0.25000 1.00000
C4 C 0.47431 0.94862 0.75000 1.00000
Cl1 Cl 0.25767 0.51535 0.25000 1.00000
Cl2 Cl 0.74233 0.48465 0.75000 1.00000
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