CsRbSb
Alexandria ALEXAlex-ID: agm005674544 · 空间群: Pmma (#51)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_337_spg51
Rb3Sb Cs5Sb4 Cs2RbSb
2023-06-19 12:35:36.385323
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674544).
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 agm005674544
data_agm005674544
_cell_length_a 5.90794
_cell_length_b 10.02589
_cell_length_c 16.37193
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 969.74746
_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 0.00000 0.20565 0.95005 1.00000
Cs2 Cs 1.00000 0.79435 0.04995 1.00000
Cs3 Cs 1.00000 0.20565 0.54995 1.00000
Cs4 Cs 0.00000 0.79435 0.45005 1.00000
Cs5 Cs 0.00000 0.13988 0.25000 1.00000
Cs6 Cs 0.00000 0.86012 0.75000 1.00000
Rb1 Rb 0.50000 0.42337 0.12878 1.00000
Rb2 Rb 0.50000 0.57663 0.87122 1.00000
Rb3 Rb 0.50000 0.42337 0.37122 1.00000
Rb4 Rb 0.50000 0.57663 0.62878 1.00000
Rb5 Rb 0.50000 0.79042 0.25000 1.00000
Rb6 Rb 0.50000 0.20958 0.75000 1.00000
Sb1 Sb 0.50000 0.05404 0.07996 1.00000
Sb2 Sb 0.50000 0.94596 0.92004 1.00000
Sb3 Sb 0.50000 0.05404 0.42004 1.00000
Sb4 Sb 0.50000 0.94596 0.57996 1.00000
Sb5 Sb 0.00000 0.54375 0.25000 1.00000
Sb6 Sb 0.00000 0.45625 0.75000 1.00000
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