Nd8Os3I4Cl
Alexandria ALEXAlex-ID: agm004736645 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_65_spg12
Nd5Os2 Nd3OsCl3 Nd3OsI3 Nd2Os2I
2023-02-03 11:11:31.288385
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736645).
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 agm004736645
data_agm004736645
_cell_length_a 8.54185
_cell_length_b 9.43910
_cell_length_c 8.54223
_cell_angle_alpha 116.91875
_cell_angle_beta 119.99856
_cell_angle_gamma 90.00000
_cell_volume 508.48246
_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 0.24257 0.68677 0.94445 1.00000
Nd2 Nd 0.24254 0.68675 0.48507 1.00000
Nd3 Nd 0.27123 0.31396 0.54247 1.00000
Nd4 Nd 0.70188 0.68677 0.94445 1.00000
Nd5 Nd 0.29812 0.31323 0.05555 1.00000
Nd6 Nd 0.72877 0.68604 0.45753 1.00000
Nd7 Nd 0.75746 0.31325 0.51493 1.00000
Nd8 Nd 0.75743 0.31323 0.05555 1.00000
Os1 Os 0.50000 0.50000 0.00000 1.00000
Os2 Os 0.50000 0.50000 0.50000 1.00000
Os3 Os 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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