Ca(OF2)6
Alexandria ALEXAlex-ID: agm006110004 · 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
AB6C12_298_spg148
OF6 OF CaF2
2023-08-26 05:34:55.204582
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006110004).
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 agm006110004
data_agm006110004
_cell_length_a 6.66349
_cell_length_b 6.66349
_cell_length_c 6.66349
_cell_angle_alpha 88.29323
_cell_angle_beta 88.29325
_cell_angle_gamma 88.29324
_cell_volume 295.48720
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
O1 O 0.19318 0.23998 0.63554 1.00000
O2 O 0.76002 0.36446 0.80682 1.00000
O3 O 0.36446 0.80682 0.76002 1.00000
O4 O 0.80682 0.76002 0.36446 1.00000
O5 O 0.23998 0.63554 0.19318 1.00000
O6 O 0.63554 0.19318 0.23998 1.00000
F1 F 0.54563 0.01817 0.62720 1.00000
F2 F 0.01817 0.62720 0.54563 1.00000
F3 F 0.62720 0.54563 0.01817 1.00000
F4 F 0.45437 0.98183 0.37280 1.00000
F5 F 0.98183 0.37280 0.45437 1.00000
F6 F 0.37280 0.45437 0.98183 1.00000
F7 F 0.09818 0.95162 0.67337 1.00000
F8 F 0.32663 0.90182 0.04838 1.00000
F9 F 0.04838 0.32663 0.90182 1.00000
F10 F 0.90182 0.04838 0.32663 1.00000
F11 F 0.67337 0.09818 0.95162 1.00000
F12 F 0.95162 0.67337 0.09818 1.00000
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