KSrScF6
Alexandria ALEXAlex-ID: agm005072214 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_294_spg74
KScF4 SrF2
2022-08-07 03:49:31.482974
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005072214).
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 agm005072214
data_agm005072214
_cell_length_a 7.83928
_cell_length_b 7.72225
_cell_length_c 7.63648
_cell_angle_alpha 120.37223
_cell_angle_beta 120.88242
_cell_angle_gamma 90.00000
_cell_volume 320.58267
_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 0.85116 0.60116 0.70232 1.00000
K2 K 0.14884 0.39884 0.29768 1.00000
Sr1 Sr 0.50000 0.00000 0.50000 1.00000
Sr2 Sr 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.00000 0.00000 1.00000
F1 F 0.57241 0.82241 0.14482 1.00000
F2 F 0.87748 0.12748 0.75496 1.00000
F3 F 0.81202 0.16686 0.26246 1.00000
F4 F 0.45044 0.59560 0.26246 1.00000
F5 F 0.45044 0.16686 0.26246 1.00000
F6 F 0.81202 0.59560 0.26246 1.00000
F7 F 0.42759 0.17759 0.85518 1.00000
F8 F 0.12252 0.87252 0.24504 1.00000
F9 F 0.18798 0.83314 0.73754 1.00000
F10 F 0.54956 0.40440 0.73754 1.00000
F11 F 0.54956 0.83314 0.73754 1.00000
F12 F 0.18798 0.40440 0.73754 1.00000
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