Sc2CuNi(BIr2)2
Alexandria ALEXAlex-ID: agm011363463 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2E4_11_spg10
Sc2CuB2Ir5 Sc3B2Ir5 Sc2BIr6 Ni2B Cu
2024-05-11 01:48:42.633090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011363463).
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
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# CIF generated by HEAS from Alexandria entry agm011363463
data_agm011363463
_cell_length_a 3.04779
_cell_length_b 9.50891
_cell_length_c 9.17283
_cell_angle_alpha 91.28832
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 265.77227
_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
Sc1 Sc 0.00000 0.85173 0.29107 1.00000
Sc2 Sc 0.00000 0.14827 0.70893 1.00000
Sc3 Sc 0.00000 0.64815 0.79977 1.00000
Sc4 Sc 0.00000 0.35185 0.20023 1.00000
Cu1 Cu 0.50000 0.28249 0.45554 1.00000
Cu2 Cu 0.50000 0.71751 0.54446 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
B1 B 0.00000 0.36770 0.87980 1.00000
B2 B 0.00000 0.63230 0.12020 1.00000
B3 B 0.00000 0.12647 0.37938 1.00000
B4 B 0.00000 0.87353 0.62062 1.00000
Ir1 Ir 0.50000 0.21908 0.95445 1.00000
Ir2 Ir 0.50000 0.78092 0.04555 1.00000
Ir3 Ir 0.50000 0.40670 0.71149 1.00000
Ir4 Ir 0.50000 0.59330 0.28851 1.00000
Ir5 Ir 0.50000 0.89810 0.78217 1.00000
Ir6 Ir 0.50000 0.10190 0.21783 1.00000
Ir7 Ir 0.50000 0.00000 0.50000 1.00000
Ir8 Ir 0.50000 0.50000 0.00000 1.00000
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