NiRhI5
Alexandria ALEXAlex-ID: agm013239504 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_221_spg15
RhI3 NiI2
2024-07-11 07:18:28.405310
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013239504).
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 agm013239504
data_agm013239504
_cell_length_a 7.62693
_cell_length_b 7.62693
_cell_length_c 9.85343
_cell_angle_alpha 75.78293
_cell_angle_beta 75.78293
_cell_angle_gamma 106.59482
_cell_volume 500.78032
_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
Ni1 Ni 0.69831 0.30169 0.75000 1.00000
Ni2 Ni 0.30169 0.69831 0.25000 1.00000
Rh1 Rh 0.00000 0.00000 0.50000 1.00000
Rh2 Rh 0.00000 0.00000 0.00000 1.00000
I1 I 0.90511 0.09489 0.25000 1.00000
I2 I 0.09489 0.90511 0.75000 1.00000
I3 I 0.62356 0.77080 0.05796 1.00000
I4 I 0.22920 0.37644 0.44204 1.00000
I5 I 0.33378 0.95966 0.36580 1.00000
I6 I 0.04034 0.66622 0.13420 1.00000
I7 I 0.66622 0.04034 0.63420 1.00000
I8 I 0.95966 0.33378 0.86580 1.00000
I9 I 0.77080 0.62356 0.55796 1.00000
I10 I 0.37644 0.22920 0.94204 1.00000
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