BeSiIr
Alexandria ALEXAlex-ID: agm005672925 · 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
ABC_9195_spg12
Be3Ir Be2Ir Si5Ir3
2023-06-16 22:09:49.687383
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672925).
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 agm005672925
data_agm005672925
_cell_length_a 3.67272
_cell_length_b 3.67272
_cell_length_c 5.71995
_cell_angle_alpha 101.01948
_cell_angle_beta 101.01949
_cell_angle_gamma 92.47236
_cell_volume 74.08234
_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
Be1 Be 0.00000 0.50000 0.50000 1.00000
Be2 Be 0.50000 0.00000 0.50000 1.00000
Si1 Si 0.39268 0.39268 0.18277 1.00000
Si2 Si 0.60732 0.60732 0.81723 1.00000
Ir1 Ir 0.90864 0.90864 0.23163 1.00000
Ir2 Ir 0.09136 0.09136 0.76837 1.00000
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