Rb4I3N2
Alexandria ALEXAlex-ID: agm005649902 · 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
A2B3C4_350_spg15
Rb RbI RbN3
2023-07-01 00:29:01.306402
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649902).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005649902
data_agm005649902
_cell_length_a 9.31314
_cell_length_b 9.81245
_cell_length_c 9.97335
_cell_angle_alpha 119.46774
_cell_angle_beta 91.06342
_cell_angle_gamma 90.00000
_cell_volume 793.32492
_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
Rb1 Rb 0.48313 0.71431 0.88376 1.00000
Rb2 Rb 0.01687 0.83056 0.11624 1.00000
Rb3 Rb 0.51687 0.28569 0.11624 1.00000
Rb4 Rb 0.98313 0.16944 0.88376 1.00000
Rb5 Rb 0.80351 0.66008 0.43803 1.00000
Rb6 Rb 0.69649 0.22205 0.56197 1.00000
Rb7 Rb 0.19649 0.33992 0.56197 1.00000
Rb8 Rb 0.30351 0.77795 0.43803 1.00000
I1 I 0.10159 0.75566 0.73386 1.00000
I2 I 0.39841 0.02180 0.26614 1.00000
I3 I 0.89841 0.24434 0.26614 1.00000
I4 I 0.60159 0.97820 0.73386 1.00000
I5 I 0.75000 0.51814 0.00000 1.00000
I6 I 0.25000 0.48186 1.00000 1.00000
N1 N 0.47959 0.51400 0.45157 1.00000
N2 N 0.02041 0.06243 0.54843 1.00000
N3 N 0.52041 0.48600 0.54843 1.00000
N4 N 0.97959 0.93757 0.45157 1.00000
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