Nd4Si2Sb
Alexandria ALEXAlex-ID: agm003458065 · 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
AB2C4_1125_spg15
Nd3Si2 Nd5Sb3 NdSi
2022-03-01 03:20:22.121132
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458065).
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 agm003458065
data_agm003458065
_cell_length_a 8.32961
_cell_length_b 8.32959
_cell_length_c 8.33199
_cell_angle_alpha 109.23715
_cell_angle_beta 109.22169
_cell_angle_gamma 109.94466
_cell_volume 445.05362
_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 0.91958 0.23894 0.31944 1.00000
Nd2 Nd 0.33033 0.51107 0.18047 1.00000
Nd3 Nd 0.91950 0.60015 0.68056 1.00000
Nd4 Nd 0.76104 0.08033 0.68051 1.00000
Nd5 Nd 0.39982 0.08053 0.31949 1.00000
Nd6 Nd 0.33059 0.14986 0.81952 1.00000
Nd7 Nd 0.48893 0.66958 0.81941 1.00000
Nd8 Nd 0.85018 0.66953 0.18060 1.00000
Si1 Si 0.62511 0.37500 0.75010 1.00000
Si2 Si 0.62491 0.87501 0.24990 1.00000
Si3 Si 0.62500 0.37509 0.25011 1.00000
Si4 Si 0.12498 0.37489 0.74988 1.00000
Sb1 Sb 0.25000 0.75000 0.50000 1.00000
Sb2 Sb 0.00002 0.00002 1.00000 1.00000
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