Sm(BIr)2
Alexandria ALEXAlex-ID: agm005263161 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_3928_spg141
Sm(BIr)2
2023-05-08 00:01:39.153324
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263161).
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 agm005263161
data_agm005263161
_cell_length_a 8.35737
_cell_length_b 8.35737
_cell_length_c 8.35737
_cell_angle_alpha 134.09600
_cell_angle_beta 134.09600
_cell_angle_gamma 66.93811
_cell_volume 296.19032
_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
Sm1 Sm 0.87500 0.62500 0.75000 1.00000
Sm2 Sm 0.87500 0.12500 0.25000 1.00000
Sm3 Sm 0.37500 0.12500 0.25000 1.00000
Sm4 Sm 0.87500 0.12500 0.75000 1.00000
B1 B 0.25160 0.39166 0.85993 1.00000
B2 B 0.53173 0.39166 0.14007 1.00000
B3 B 0.60834 0.74840 0.14007 1.00000
B4 B 0.49840 0.85834 0.64007 1.00000
B5 B 0.60834 0.46827 0.85993 1.00000
B6 B 0.21827 0.85834 0.35993 1.00000
B7 B 0.14166 0.50160 0.35993 1.00000
B8 B 0.14166 0.78173 0.64007 1.00000
Ir1 Ir 0.46951 0.18119 0.71168 1.00000
Ir2 Ir 0.46951 0.75784 0.28832 1.00000
Ir3 Ir 0.81881 0.53049 0.28832 1.00000
Ir4 Ir 0.28049 0.06881 0.78832 1.00000
Ir5 Ir 0.24216 0.53049 0.71168 1.00000
Ir6 Ir 0.28049 0.49216 0.21168 1.00000
Ir7 Ir 0.93119 0.71951 0.21168 1.00000
Ir8 Ir 0.50784 0.71951 0.78832 1.00000
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