CsYF4
Alexandria ALEXAlex-ID: agm083663466 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_268_spg11
Cs3YF6 CsY2F7
2025-02-23 14:05:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083663466).
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 agm083663466
data_agm083663466
_cell_length_a 4.40173
_cell_length_b 7.05988
_cell_length_c 7.73037
_cell_angle_alpha 90.00000
_cell_angle_beta 94.03861
_cell_angle_gamma 90.00000
_cell_volume 239.63025
_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 0.37912 0.25000 0.12326 1.00000
Cs2 Cs 0.62088 0.75000 0.87674 1.00000
Y1 Y 0.04525 0.75000 0.41904 1.00000
Y2 Y 0.95475 0.25000 0.58096 1.00000
F1 F 0.07808 0.55152 0.65854 1.00000
F2 F 0.07808 0.94848 0.65854 1.00000
F3 F 0.92192 0.44848 0.34146 1.00000
F4 F 0.92192 0.05152 0.34146 1.00000
F5 F 0.45194 0.25000 0.53253 1.00000
F6 F 0.54806 0.75000 0.46747 1.00000
F7 F 0.14847 0.75000 0.14767 1.00000
F8 F 0.85153 0.25000 0.85233 1.00000
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