CoSn2(OF)6
Alexandria ALEXAlex-ID: agm005286593 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D6_61_spg2
CoSnF6 SnF4 CoO8 SnO2
2023-05-07 04:58:04.612356
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286593).
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 agm005286593
data_agm005286593
_cell_length_a 6.07051
_cell_length_b 5.91813
_cell_length_c 6.95698
_cell_angle_alpha 96.71850
_cell_angle_beta 104.18688
_cell_angle_gamma 86.31865
_cell_volume 240.48631
_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
Co1 Co 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.80037 0.52927 0.64916 1.00000
Sn2 Sn 0.19963 0.47073 0.35084 1.00000
O1 O 0.43090 0.13191 0.84148 1.00000
O2 O 0.56910 0.86809 0.15852 1.00000
O3 O 0.26874 0.00437 0.79631 1.00000
O4 O 0.73126 0.99563 0.20369 1.00000
O5 O 0.16770 0.16869 0.22090 1.00000
O6 O 0.83230 0.83131 0.77910 1.00000
F1 F 0.84873 0.32101 0.86593 1.00000
F2 F 0.15127 0.67899 0.13407 1.00000
F3 F 0.13230 0.40836 0.62899 1.00000
F4 F 0.86770 0.59164 0.37101 1.00000
F5 F 0.58448 0.30686 0.47675 1.00000
F6 F 0.41552 0.69314 0.52325 1.00000
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