Sr3In7Ir4
Alexandria ALEXAlex-ID: agm005703207 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_31_spg12
In2Ir SrIn2Ir Ir
2023-06-29 17:46:19.107523
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703207).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005703207
data_agm005703207
_cell_length_a 4.55838
_cell_length_b 8.85562
_cell_length_c 9.25876
_cell_angle_alpha 68.84404
_cell_angle_beta 75.74927
_cell_angle_gamma 75.08581
_cell_volume 331.91098
_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 0.30922 0.17959 0.20197 1.00000
Sr2 Sr 0.69078 0.82041 0.79803 1.00000
Sr3 Sr 0.00000 0.50000 0.50000 1.00000
In1 In 0.31373 0.84070 0.53185 1.00000
In2 In 0.49635 0.22928 0.77802 1.00000
In3 In 0.83412 0.40452 0.92724 1.00000
In4 In 0.68627 0.15930 0.46815 1.00000
In5 In 0.16588 0.59548 0.07276 1.00000
In6 In 0.00000 0.00000 0.00000 1.00000
In7 In 0.50365 0.77072 0.22198 1.00000
Ir1 Ir 0.66308 0.45341 0.22044 1.00000
Ir2 Ir 0.33692 0.54659 0.77956 1.00000
Ir3 Ir 0.88648 0.90077 0.32627 1.00000
Ir4 Ir 0.11352 0.09923 0.67373 1.00000
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