CsRb2ScBr6
Alexandria ALEXAlex-ID: agm004936617 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_315_spg14
Rb3ScBr6 Cs3Sc2Br9 RbBr
2022-08-02 09:56:09.719639
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004936617).
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 agm004936617
data_agm004936617
_cell_length_a 8.13925
_cell_length_b 8.64651
_cell_length_c 11.62829
_cell_angle_alpha 90.00000
_cell_angle_beta 89.80741
_cell_angle_gamma 90.00000
_cell_volume 818.34982
_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 0.50000 0.00000 0.00000 1.00000
Cs2 Cs 0.00000 0.50000 0.50000 1.00000
Rb1 Rb 0.03072 0.92344 0.25240 1.00000
Rb2 Rb 0.53072 0.57656 0.75240 1.00000
Rb3 Rb 0.96928 0.07656 0.74760 1.00000
Rb4 Rb 0.46928 0.42344 0.24760 1.00000
Sc1 Sc 0.50000 0.00000 0.50000 1.00000
Sc2 Sc 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.26388 0.66638 0.05736 1.00000
Br2 Br 0.76388 0.83362 0.55736 1.00000
Br3 Br 0.73612 0.33362 0.94264 1.00000
Br4 Br 0.23612 0.16638 0.44264 1.00000
Br5 Br 0.35117 0.74147 0.42234 1.00000
Br6 Br 0.85117 0.75853 0.92234 1.00000
Br7 Br 0.64883 0.25853 0.57766 1.00000
Br8 Br 0.14883 0.24147 0.07766 1.00000
Br9 Br 0.87045 0.55347 0.20853 1.00000
Br10 Br 0.37045 0.94653 0.70853 1.00000
Br11 Br 0.12955 0.44653 0.79147 1.00000
Br12 Br 0.62955 0.05347 0.29147 1.00000
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