InSiIr2
Alexandria ALEXAlex-ID: agm014570835 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_416_spg31
Si2Ir3 In2Ir
2024-09-13 13:04:01.684548
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014570835).
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 agm014570835
data_agm014570835
_cell_length_a 3.64762
_cell_length_b 5.72746
_cell_length_c 6.56576
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 137.16893
_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
In1 In 0.50000 0.00000 0.05933 1.00000
In2 In 0.00000 0.50000 0.94067 1.00000
Si1 Si 0.00000 0.00000 0.61036 1.00000
Si2 Si 0.50000 0.50000 0.38964 1.00000
Ir1 Ir 0.00000 0.24831 0.30968 1.00000
Ir2 Ir 0.00000 0.75169 0.30968 1.00000
Ir3 Ir 0.50000 0.74831 0.69032 1.00000
Ir4 Ir 0.50000 0.25169 0.69032 1.00000
