Nd2Si2BIr2
Alexandria ALEXAlex-ID: agm004544690 · 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
AB2C2D2_50_spg2
Nd2Si2BIr2
2022-06-22 00:01:40.263571
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004544690).
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 agm004544690
data_agm004544690
_cell_length_a 4.18121
_cell_length_b 5.98525
_cell_length_c 5.96059
_cell_angle_alpha 73.85229
_cell_angle_beta 69.46755
_cell_angle_gamma 69.55594
_cell_volume 128.81811
_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
Nd1 Nd 0.56926 0.16897 0.69250 1.00000
Nd2 Nd 0.43074 0.83103 0.30750 1.00000
Si1 Si 0.15603 0.39339 0.29455 1.00000
Si2 Si 0.84397 0.60661 0.70545 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.20904 0.67882 0.90309 1.00000
Ir2 Ir 0.79096 0.32118 0.09691 1.00000
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