SmH6Ir
Alexandria ALEXAlex-ID: agm080871939 · 空间群: Pa-3 (#205)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_165_spg201
SmH6Ir
2025-02-24 11:19:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080871939).
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 agm080871939
data_agm080871939
_cell_length_a 6.51775
_cell_length_b 6.51775
_cell_length_c 6.51775
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 276.88159
_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 0.50000 0.50000 0.50000 1.00000
Sm2 Sm 0.00000 0.50000 0.00000 1.00000
Sm3 Sm 0.50000 0.00000 0.00000 1.00000
Sm4 Sm 0.00000 0.00000 0.50000 1.00000
H1 H 0.67436 0.58402 0.83295 1.00000
H2 H 0.82564 0.41598 0.33295 1.00000
H3 H 0.32564 0.08402 0.66705 1.00000
H4 H 0.17436 0.91598 0.16705 1.00000
H5 H 0.83295 0.67436 0.58402 1.00000
H6 H 0.33295 0.82564 0.41598 1.00000
H7 H 0.66705 0.32564 0.08402 1.00000
H8 H 0.16705 0.17436 0.91598 1.00000
H9 H 0.58402 0.83295 0.67436 1.00000
H10 H 0.41598 0.33295 0.82564 1.00000
H11 H 0.08402 0.66705 0.32564 1.00000
H12 H 0.91598 0.16705 0.17436 1.00000
H13 H 0.32564 0.41598 0.16705 1.00000
H14 H 0.17436 0.58402 0.66705 1.00000
H15 H 0.67436 0.91598 0.33295 1.00000
H16 H 0.82564 0.08402 0.83295 1.00000
H17 H 0.16705 0.32564 0.41598 1.00000
H18 H 0.66705 0.17436 0.58402 1.00000
H19 H 0.33295 0.67436 0.91598 1.00000
H20 H 0.83295 0.82564 0.08402 1.00000
H21 H 0.41598 0.16705 0.32564 1.00000
H22 H 0.58402 0.66705 0.17436 1.00000
H23 H 0.91598 0.33295 0.67436 1.00000
H24 H 0.08402 0.83295 0.82564 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.00000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Ir4 Ir 0.50000 0.50000 0.00000 1.00000
