Cs6SrF8
Alexandria ALEXAlex-ID: agm005996463 · 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_227_spg148
CsSrF3 CsF
2023-08-31 03:39:29.830234
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996463).
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 agm005996463
data_agm005996463
_cell_length_a 7.81633
_cell_length_b 7.81633
_cell_length_c 7.81633
_cell_angle_alpha 67.78567
_cell_angle_beta 67.78567
_cell_angle_gamma 67.78566
_cell_volume 393.57581
_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 0.06420 0.49735 0.69967 1.00000
Cs2 Cs 0.30033 0.93580 0.50265 1.00000
Cs3 Cs 0.50265 0.30033 0.93580 1.00000
Cs4 Cs 0.49735 0.69967 0.06420 1.00000
Cs5 Cs 0.69967 0.06420 0.49735 1.00000
Cs6 Cs 0.93580 0.50265 0.30033 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
F1 F 0.15710 0.69592 0.91083 1.00000
F2 F 0.08917 0.84290 0.30408 1.00000
F3 F 0.30408 0.08917 0.84290 1.00000
F4 F 0.66437 0.66437 0.66437 1.00000
F5 F 0.33563 0.33563 0.33563 1.00000
F6 F 0.69592 0.91083 0.15710 1.00000
F7 F 0.91083 0.15710 0.69592 1.00000
F8 F 0.84290 0.30408 0.08917 1.00000
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