CrH12N3(OF2)3
Alexandria ALEXAlex-ID: agm005279747 · 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
AB3C3D6E12_4_spg2
H3OF CrH6(OF)3 CrH10N2OF5 H3N2F3 N2
2023-06-10 09:14:05.863346
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279747).
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 agm005279747
data_agm005279747
_cell_length_a 7.18458
_cell_length_b 7.41626
_cell_length_c 8.91580
_cell_angle_alpha 81.62461
_cell_angle_beta 85.01582
_cell_angle_gamma 70.03764
_cell_volume 441.40039
_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 0.50000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
H1 H 0.26163 0.88121 0.63825 1.00000
H2 H 0.73837 0.11879 0.36175 1.00000
H3 H 0.29937 0.09897 0.62448 1.00000
H4 H 0.70063 0.90103 0.37552 1.00000
H5 H 0.06696 0.08463 0.65668 1.00000
H6 H 0.93304 0.91537 0.34332 1.00000
H7 H 0.28688 0.93786 0.40623 1.00000
H8 H 0.71312 0.06214 0.59377 1.00000
H9 H 0.93691 0.62596 0.82750 1.00000
H10 H 0.06309 0.37404 0.17250 1.00000
H11 H 0.77475 0.54082 0.74843 1.00000
H12 H 0.22525 0.45918 0.25157 1.00000
H13 H 0.11161 0.52709 0.62665 1.00000
H14 H 0.88839 0.47291 0.37335 1.00000
H15 H 0.93328 0.40207 0.88558 1.00000
H16 H 0.06672 0.59793 0.11442 1.00000
H17 H 0.45690 0.24081 0.79598 1.00000
H18 H 0.54310 0.75919 0.20402 1.00000
H19 H 0.30731 0.20753 0.95022 1.00000
H20 H 0.69269 0.79247 0.04978 1.00000
H21 H 0.41917 0.52007 0.84163 1.00000
H22 H 0.58083 0.47993 0.15837 1.00000
H23 H 0.54959 0.19543 0.97800 1.00000
H24 H 0.45041 0.80457 0.02200 1.00000
N1 N 0.20644 0.02742 0.60032 1.00000
N2 N 0.79356 0.97258 0.39968 1.00000
N3 N 0.91558 0.50691 0.79150 1.00000
N4 N 0.08442 0.49309 0.20850 1.00000
N5 N 0.42278 0.25983 0.91080 1.00000
N6 N 0.57722 0.74017 0.08920 1.00000
O1 O 0.18525 0.05530 0.44101 1.00000
O2 O 0.81475 0.94470 0.55899 1.00000
O3 O 0.06276 0.42148 0.68318 1.00000
O4 O 0.93724 0.57852 0.31682 1.00000
O5 O 0.34283 0.46167 0.92251 1.00000
O6 O 0.65717 0.53833 0.07749 1.00000
F1 F 0.77382 0.35407 0.45754 1.00000
F2 F 0.22618 0.64593 0.54246 1.00000
F3 F 0.51748 0.74988 0.39391 1.00000
F4 F 0.48252 0.25012 0.60609 1.00000
F5 F 0.44973 0.42910 0.30762 1.00000
F6 F 0.55027 0.57090 0.69238 1.00000
F7 F 0.89780 0.12282 0.80361 1.00000
F8 F 0.10220 0.87718 0.19639 1.00000
F9 F 0.93564 0.77037 0.96884 1.00000
F10 F 0.06436 0.22963 0.03116 1.00000
F11 F 0.72995 0.09431 0.09121 1.00000
F12 F 0.27005 0.90569 0.90879 1.00000
