Cr2H5F2
Alexandria ALEXAlex-ID: agm007322909 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1152_spg46
H9F CrH CrF2
2024-10-15 12:06:52.587986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007322909).
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 agm007322909
data_agm007322909
_cell_length_a 8.04142
_cell_length_b 8.04142
_cell_length_c 8.04142
_cell_angle_alpha 140.04945
_cell_angle_beta 146.08181
_cell_angle_gamma 53.38506
_cell_volume 185.17159
_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 0.50000 0.80920 0.30920 1.00000
Cr2 Cr 0.00000 0.30920 0.30920 1.00000
Cr3 Cr 0.85463 0.36691 0.72154 1.00000
Cr4 Cr 0.14537 0.86691 0.51228 1.00000
H1 H 0.71657 0.02697 0.80924 1.00000
H2 H 0.28343 0.09267 0.31040 1.00000
H3 H 0.71773 0.52697 0.31040 1.00000
H4 H 0.28227 0.59267 0.80924 1.00000
H5 H 0.46669 0.31481 0.42025 1.00000
H6 H 0.53331 0.95356 0.84812 1.00000
H7 H 0.39457 0.81481 0.84812 1.00000
H8 H 0.60543 0.45356 0.42025 1.00000
H9 H 0.48106 0.38836 0.36942 1.00000
H10 H 0.51894 0.88836 0.90730 1.00000
F1 F 0.93671 0.51584 0.13238 1.00000
F2 F 0.06329 0.19567 0.57913 1.00000
F3 F 0.88346 0.01584 0.57913 1.00000
F4 F 0.11654 0.69567 0.13238 1.00000
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