CrGa2F6
Alexandria ALEXAlex-ID: agm097448166 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_6243_spg1
GaF3 CrGa4 CrF2
2025-04-06 21:55:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097448166).
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 agm097448166
data_agm097448166
_cell_length_a 3.94521
_cell_length_b 4.02215
_cell_length_c 9.41408
_cell_angle_alpha 78.56666
_cell_angle_beta 100.02590
_cell_angle_gamma 89.44695
_cell_volume 144.03324
_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
Cr1 Cr 0.63473 0.39627 0.74645 1.00000
Ga1 Ga 0.81540 0.18851 0.17342 1.00000
Ga2 Ga 0.84724 0.94946 0.48397 1.00000
F1 F 0.72453 0.28205 0.96704 1.00000
F2 F 0.55636 0.52245 0.52200 1.00000
F3 F 0.64401 0.90882 0.72280 1.00000
F4 F 0.32476 0.16865 0.20429 1.00000
F5 F 0.13071 0.41129 0.73373 1.00000
F6 F 0.82227 0.67248 0.19630 1.00000
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