Sr(Ca3Ir)2
Alexandria ALEXAlex-ID: agm005657967 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1961_spg71
Ca3Ir Sr
2023-07-06 13:41:55.040647
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657967).
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 agm005657967
data_agm005657967
_cell_length_a 4.51340
_cell_length_b 8.74104
_cell_length_c 8.74104
_cell_angle_alpha 93.25582
_cell_angle_beta 75.04976
_cell_angle_gamma 75.04977
_cell_volume 319.07589
_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
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.26349 0.10314 0.36941 1.00000
Ca2 Ca 0.73651 0.89686 0.63059 1.00000
Ca3 Ca 0.73651 0.63059 0.89686 1.00000
Ca4 Ca 0.50000 0.62977 0.37023 1.00000
Ca5 Ca 0.50000 0.37023 0.62977 1.00000
Ca6 Ca 0.26349 0.36941 0.10314 1.00000
Ir1 Ir 0.28172 0.71863 0.71863 1.00000
Ir2 Ir 0.71828 0.28137 0.28137 1.00000
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