SmZrIr
Alexandria ALEXAlex-ID: agm005677607 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7266_spg189
SmZrIr
2023-06-18 15:31:26.237519
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677607).
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 agm005677607
data_agm005677607
_cell_length_a 7.16064
_cell_length_b 8.53919
_cell_length_c 8.53919
_cell_angle_alpha 66.14639
_cell_angle_beta 65.21080
_cell_angle_gamma 65.21080
_cell_volume 413.46353
_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 0.16930 0.04197 0.54197 1.00000
Sm2 Sm 0.75323 0.95803 0.45803 1.00000
Sm3 Sm 0.33746 0.74999 0.24999 1.00000
Sm4 Sm 0.33745 0.25001 0.75001 1.00000
Sm5 Sm 0.75348 0.45801 0.95801 1.00000
Sm6 Sm 0.16951 0.54199 0.04199 1.00000
Zr1 Zr 0.00700 1.00000 0.00000 1.00000
Zr2 Zr 0.00700 0.50000 0.50000 1.00000
Zr3 Zr 0.75388 0.37301 0.37299 1.00000
Zr4 Zr 0.49988 0.62699 0.62701 1.00000
Zr5 Zr 0.49988 0.12701 0.12699 1.00000
Zr6 Zr 0.75388 0.87299 0.87301 1.00000
Ir1 Ir 0.75175 0.25009 0.75009 1.00000
Ir2 Ir 0.75193 0.74991 0.24991 1.00000
Ir3 Ir 0.08723 0.16630 0.16623 1.00000
Ir4 Ir 0.41976 0.83370 0.83377 1.00000
Ir5 Ir 0.41976 0.33377 0.33370 1.00000
Ir6 Ir 0.08723 0.66623 0.66630 1.00000
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