Sm3H9I2
Alexandria ALEXAlex-ID: agm006200949 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1150_spg1
SmH2I SmH3 H2
2024-02-06 21:05:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200949).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006200949
data_agm006200949
_cell_length_a 11.90300
_cell_length_b 3.80555
_cell_length_c 8.19581
_cell_angle_alpha 77.04518
_cell_angle_beta 37.24061
_cell_angle_gamma 81.55979
_cell_volume 218.63163
_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
I1 I 0.16858 0.81189 0.15399 1.00000
I2 I 0.78919 0.56773 0.97011 1.00000
Sm1 Sm 0.39112 0.63511 0.25983 1.00000
Sm2 Sm 0.04837 0.98342 0.89930 1.00000
Sm3 Sm 0.80062 0.29366 0.55068 1.00000
H1 H 0.53327 0.31118 0.66722 1.00000
H2 H 0.58739 0.48927 0.56575 1.00000
H3 H 0.52048 0.19695 0.00884 1.00000
H4 H 0.37232 0.04160 0.46837 1.00000
H5 H 0.80448 0.86427 0.37315 1.00000
H6 H 0.18861 0.12457 0.47769 1.00000
H7 H 0.18554 0.51902 0.69465 1.00000
H8 H 0.96479 0.40981 0.12932 1.00000
H9 H 0.64523 0.75153 0.78111 1.00000
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