H4C6NF
Alexandria ALEXAlex-ID: agm091046348 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D6_299_spg14
H4NF C
2025-05-29 01:21:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091046348).
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 agm091046348
data_agm091046348
_cell_length_a 4.20069
_cell_length_b 9.97590
_cell_length_c 13.70280
_cell_angle_alpha 94.76182
_cell_angle_beta 90.05339
_cell_angle_gamma 89.96457
_cell_volume 572.24306
_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
H1 H 0.04072 0.90936 0.24099 1.00000
H2 H 0.54158 0.09017 0.25870 1.00000
H3 H 0.95928 0.09064 0.75901 1.00000
H4 H 0.45842 0.90983 0.74130 1.00000
H5 H 0.81815 0.68012 0.19930 1.00000
H6 H 0.31874 0.31941 0.30045 1.00000
H7 H 0.18185 0.31988 0.80070 1.00000
H8 H 0.68126 0.68059 0.69955 1.00000
H9 H 0.81534 0.51304 0.32578 1.00000
H10 H 0.31546 0.48668 0.17411 1.00000
H11 H 0.18466 0.48696 0.67422 1.00000
H12 H 0.68454 0.51332 0.82589 1.00000
H13 H 0.25103 0.97270 0.40995 1.00000
H14 H 0.75178 0.02706 0.08980 1.00000
H15 H 0.74897 0.02730 0.59005 1.00000
H16 H 0.24822 0.97294 0.91020 1.00000
C1 C 0.03627 0.83647 0.29602 1.00000
C2 C 0.53691 0.16314 0.20372 1.00000
C3 C 0.96373 0.16353 0.70398 1.00000
C4 C 0.46309 0.83686 0.79628 1.00000
C5 C 0.91345 0.70713 0.27239 1.00000
C6 C 0.41394 0.29249 0.22738 1.00000
C7 C 0.08655 0.29287 0.72761 1.00000
C8 C 0.58606 0.70751 0.77262 1.00000
C9 C 0.91133 0.61387 0.34219 1.00000
C10 C 0.41160 0.38586 0.15766 1.00000
C11 C 0.08867 0.38613 0.65781 1.00000
C12 C 0.58840 0.61414 0.84234 1.00000
C13 C 0.03124 0.64722 0.43733 1.00000
C14 C 0.53141 0.35265 0.06256 1.00000
C15 C 0.96876 0.35278 0.56267 1.00000
C16 C 0.46859 0.64735 0.93744 1.00000
C17 C 0.14946 0.77840 0.45859 1.00000
C18 C 0.64982 0.22146 0.04126 1.00000
C19 C 0.85054 0.22160 0.54141 1.00000
C20 C 0.35018 0.77854 0.95874 1.00000
C21 C 0.15445 0.87289 0.38966 1.00000
C22 C 0.65502 0.12685 0.11012 1.00000
C23 C 0.84555 0.12711 0.61034 1.00000
C24 C 0.34498 0.87315 0.88988 1.00000
N1 N 0.03487 0.56070 0.51343 1.00000
N2 N 0.53467 0.43928 0.98651 1.00000
N3 N 0.96513 0.43930 0.48657 1.00000
N4 N 0.46533 0.56072 0.01349 1.00000
F1 F 0.26765 0.81479 0.54969 1.00000
F2 F 0.76807 0.18517 0.95022 1.00000
F3 F 0.73235 0.18521 0.45031 1.00000
F4 F 0.23193 0.81483 0.04978 1.00000
