Sc2CrNi2B2Ru3
Alexandria ALEXAlex-ID: agm010758124 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E3_0_spg55
ScNi2 Sc2CrNi(BRu2)2 Cr5B3 Sc2Ni6B Sc2B4Ru5
2024-04-06 15:34:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010758124).
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 agm010758124
data_agm010758124
_cell_length_a 3.02973
_cell_length_b 9.29864
_cell_length_c 8.96597
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 252.59300
_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 0.50000 0.32407 0.32777 1.00000
Sc2 Sc 0.50000 0.67593 0.67223 1.00000
Sc3 Sc 0.50000 0.82407 0.17223 1.00000
Sc4 Sc 0.50000 0.17593 0.82777 1.00000
Cr1 Cr 0.50000 0.50000 0.00000 1.00000
Cr2 Cr 0.50000 0.00000 0.50000 1.00000
Ni1 Ni 0.00000 0.42683 0.78371 1.00000
Ni2 Ni 0.00000 0.57317 0.21629 1.00000
Ni3 Ni 0.00000 0.92683 0.71629 1.00000
Ni4 Ni 0.00000 0.07317 0.28371 1.00000
B1 B 0.50000 0.87534 0.87281 1.00000
B2 B 0.50000 0.12466 0.12719 1.00000
B3 B 0.50000 0.37534 0.62719 1.00000
B4 B 0.50000 0.62466 0.37281 1.00000
Ru1 Ru 0.00000 0.71167 0.92629 1.00000
Ru2 Ru 0.00000 0.28833 0.07371 1.00000
Ru3 Ru 0.00000 0.78833 0.42629 1.00000
Ru4 Ru 0.00000 0.21167 0.57371 1.00000
Ru5 Ru 0.00000 0.50000 0.50000 1.00000
Ru6 Ru 0.00000 0.00000 0.00000 1.00000
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