K6CrBr8
Alexandria ALEXAlex-ID: agm005996089 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_96_spg148
K3Cr2Br9 Cr KBr
2023-08-31 04:58:18.394494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996089).
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 agm005996089
data_agm005996089
_cell_length_a 8.49615
_cell_length_b 8.49615
_cell_length_c 8.49615
_cell_angle_alpha 70.06230
_cell_angle_beta 70.06230
_cell_angle_gamma 70.06229
_cell_volume 524.16139
_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
K1 K 0.05665 0.47959 0.70205 1.00000
K2 K 0.29795 0.94335 0.52041 1.00000
K3 K 0.52041 0.29795 0.94335 1.00000
K4 K 0.47959 0.70205 0.05665 1.00000
K5 K 0.70205 0.05665 0.47959 1.00000
K6 K 0.94335 0.52041 0.29795 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.15153 0.69610 0.90568 1.00000
Br2 Br 0.09432 0.84847 0.30390 1.00000
Br3 Br 0.30390 0.09432 0.84847 1.00000
Br4 Br 0.65547 0.65547 0.65547 1.00000
Br5 Br 0.34453 0.34453 0.34453 1.00000
Br6 Br 0.69610 0.90568 0.15153 1.00000
Br7 Br 0.90568 0.15153 0.69610 1.00000
Br8 Br 0.84847 0.30390 0.09432 1.00000
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