Sm2HI5
Alexandria ALEXAlex-ID: agm005996823 · 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
AB2C5_869_spg63
SmI3 SmHI2
2023-07-10 13:24:29.400876
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996823).
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 agm005996823
data_agm005996823
_cell_length_a 3.86471
_cell_length_b 8.13142
_cell_length_c 21.29104
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99997
_cell_angle_gamma 103.74734
_cell_volume 649.91603
_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 0.76573 0.53147 0.33818 1.00000
Sm2 Sm 0.76573 0.53147 0.16182 1.00000
Sm3 Sm 0.23427 0.46853 0.66182 1.00000
Sm4 Sm 0.23427 0.46853 0.83818 1.00000
H1 H 0.77195 0.54390 0.75000 1.00000
H2 H 0.22805 0.45610 0.25000 1.00000
I1 I 0.88077 0.76154 0.87157 1.00000
I2 I 0.88077 0.76154 0.62843 1.00000
I3 I 0.35433 0.70865 0.43096 1.00000
I4 I 0.35433 0.70865 0.06904 1.00000
I5 I 0.40657 0.81314 0.25000 1.00000
I6 I 0.59343 0.18686 0.75000 1.00000
I7 I 0.64567 0.29135 0.56904 1.00000
I8 I 0.64567 0.29135 0.93096 1.00000
I9 I 0.11923 0.23846 0.12843 1.00000
I10 I 0.11923 0.23846 0.37157 1.00000
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