CrH4F8
Alexandria ALEXAlex-ID: agm007336403 · 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
AB4C8_511_spg12
CrF4 HF
2024-03-26 07:24:43.214119
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007336403).
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 agm007336403
data_agm007336403
_cell_length_a 3.04245
_cell_length_b 5.56461
_cell_length_c 9.92146
_cell_angle_alpha 64.89784
_cell_angle_beta 91.04056
_cell_angle_gamma 104.94946
_cell_volume 146.15626
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.47389 0.25397 0.48232 1.00000
H2 H 0.69092 0.11926 0.35048 1.00000
H3 H 0.30908 0.88074 0.64952 1.00000
H4 H 0.52611 0.74603 0.51768 1.00000
F1 F 0.32289 0.17749 0.58615 1.00000
F2 F 0.67240 0.30221 0.33911 1.00000
F3 F 0.10096 0.20034 0.10222 1.00000
F4 F 0.67711 0.82251 0.41385 1.00000
F5 F 0.89904 0.79966 0.89778 1.00000
F6 F 0.32760 0.69779 0.66089 1.00000
F7 F 0.39658 0.78954 0.11713 1.00000
F8 F 0.60342 0.21046 0.88287 1.00000
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