CsRb8Na3
Alexandria ALEXAlex-ID: agm071361632 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_881_spg212
Cs Rb Na
2024-09-12 20:35:26.893812
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071361632).
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 agm071361632
data_agm071361632
_cell_length_a 15.50920
_cell_length_b 15.50920
_cell_length_c 15.50920
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3730.50982
_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
Cs1 Cs 0.62500 0.62500 0.62500 1.00000
Cs2 Cs 0.87500 0.37500 0.12500 1.00000
Cs3 Cs 0.37500 0.12500 0.87500 1.00000
Cs4 Cs 0.12500 0.87500 0.37500 1.00000
Rb1 Rb 0.43806 0.43806 0.43806 1.00000
Rb2 Rb 0.06194 0.56194 0.93806 1.00000
Rb3 Rb 0.56194 0.93806 0.06194 1.00000
Rb4 Rb 0.93806 0.06194 0.56194 1.00000
Rb5 Rb 0.68806 0.18806 0.31194 1.00000
Rb6 Rb 0.81194 0.81194 0.81194 1.00000
Rb7 Rb 0.18806 0.31194 0.68806 1.00000
Rb8 Rb 0.31194 0.68806 0.18806 1.00000
Rb9 Rb 0.71315 0.32516 0.58751 1.00000
Rb10 Rb 0.78685 0.67484 0.08751 1.00000
Rb11 Rb 0.28685 0.82516 0.91249 1.00000
Rb12 Rb 0.21315 0.17484 0.41249 1.00000
Rb13 Rb 0.58751 0.71315 0.32516 1.00000
Rb14 Rb 0.08751 0.78685 0.67484 1.00000
Rb15 Rb 0.91249 0.28685 0.82516 1.00000
Rb16 Rb 0.41249 0.21315 0.17484 1.00000
Rb17 Rb 0.32516 0.58751 0.71315 1.00000
Rb18 Rb 0.67484 0.08751 0.78685 1.00000
Rb19 Rb 0.82516 0.91249 0.28685 1.00000
Rb20 Rb 0.17484 0.41249 0.21315 1.00000
Rb21 Rb 0.57516 0.46315 0.16249 1.00000
Rb22 Rb 0.92484 0.53685 0.66249 1.00000
Rb23 Rb 0.07516 0.03685 0.83751 1.00000
Rb24 Rb 0.42484 0.96315 0.33751 1.00000
Rb25 Rb 0.96315 0.33751 0.42484 1.00000
Rb26 Rb 0.03685 0.83751 0.07516 1.00000
Rb27 Rb 0.53685 0.66249 0.92484 1.00000
Rb28 Rb 0.46315 0.16249 0.57516 1.00000
Rb29 Rb 0.83751 0.07516 0.03685 1.00000
Rb30 Rb 0.33751 0.42484 0.96315 1.00000
Rb31 Rb 0.16249 0.57516 0.46315 1.00000
Rb32 Rb 0.66249 0.92484 0.53685 1.00000
Na1 Na 0.62500 0.27290 0.97710 1.00000
Na2 Na 0.87500 0.72710 0.47710 1.00000
Na3 Na 0.37500 0.77290 0.52290 1.00000
Na4 Na 0.12500 0.22710 0.02290 1.00000
Na5 Na 0.97710 0.62500 0.27290 1.00000
Na6 Na 0.47710 0.87500 0.72710 1.00000
Na7 Na 0.52290 0.37500 0.77290 1.00000
Na8 Na 0.02290 0.12500 0.22710 1.00000
Na9 Na 0.27290 0.97710 0.62500 1.00000
Na10 Na 0.72710 0.47710 0.87500 1.00000
Na11 Na 0.77290 0.52290 0.37500 1.00000
Na12 Na 0.22710 0.02290 0.12500 1.00000
