ZrGaF5
Alexandria ALEXAlex-ID: agm005758902 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_440_spg15
GaF3 Ga ZrF4
2023-07-14 04:17:28.283697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758902).
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 agm005758902
data_agm005758902
_cell_length_a 6.26764
_cell_length_b 6.26764
_cell_length_c 8.27291
_cell_angle_alpha 70.73954
_cell_angle_beta 70.73954
_cell_angle_gamma 75.18607
_cell_volume 285.66593
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.49074 0.50926 0.75000 1.00000
Ga2 Ga 0.50926 0.49074 0.25000 1.00000
F1 F 0.20608 0.23680 0.89332 1.00000
F2 F 0.24538 0.73074 0.56422 1.00000
F3 F 0.23680 0.20608 0.39332 1.00000
F4 F 0.93827 0.06173 0.75000 1.00000
F5 F 0.26926 0.75462 0.93578 1.00000
F6 F 0.73074 0.24538 0.06422 1.00000
F7 F 0.06173 0.93827 0.25000 1.00000
F8 F 0.76320 0.79392 0.60668 1.00000
F9 F 0.75462 0.26926 0.43578 1.00000
F10 F 0.79392 0.76320 0.10668 1.00000
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