RbCNO
Alexandria ALEXAlex-ID: agm005491186 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_36_spg46
RbCNO
2023-03-18 16:47:57.274280
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491186).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005491186
data_agm005491186
_cell_length_a 5.90337
_cell_length_b 5.90337
_cell_length_c 5.90337
_cell_angle_alpha 115.10399
_cell_angle_beta 114.31195
_cell_angle_gamma 99.44106
_cell_volume 154.81745
_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 0.24587 0.00000 0.24587 1.00000
Rb2 Rb 0.74587 0.50000 0.24587 1.00000
C1 C 0.00247 0.24729 0.74976 1.00000
C2 C 0.50247 0.75271 0.75518 1.00000
N1 N 0.13617 0.11486 0.75103 1.00000
N2 N 0.63617 0.88514 0.02131 1.00000
O1 O 0.86549 0.38393 0.74943 1.00000
O2 O 0.36549 0.61607 0.48156 1.00000
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