CaCoF4
Alexandria ALEXAlex-ID: agm002147994 · 空间群: I4_1/a (#88)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_7_spg141
CoF2 CaF2
2018-06-12 14:11:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002147994).
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 agm002147994
data_agm002147994
_cell_length_a 5.33985
_cell_length_b 5.33957
_cell_length_c 6.71745
_cell_angle_alpha 66.57748
_cell_angle_beta 66.58171
_cell_angle_gamma 89.99038
_cell_volume 158.41394
_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 0.37499 0.62499 0.25003 1.00000
Ca2 Ca 0.62501 0.37501 0.74998 1.00000
Co1 Co 0.87508 0.12501 0.24993 1.00000
Co2 Co 0.12492 0.87498 0.75008 1.00000
F1 F 0.22392 0.40139 0.06720 1.00000
F2 F 0.03142 0.22390 0.56721 1.00000
F3 F 0.40130 0.70899 0.56725 1.00000
F4 F 0.70909 0.03129 0.06718 1.00000
F5 F 0.29092 0.96871 0.93283 1.00000
F6 F 0.59870 0.29101 0.43276 1.00000
F7 F 0.96858 0.77610 0.43280 1.00000
F8 F 0.77608 0.59861 0.93281 1.00000
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