SiH27C10N3F2
Alexandria ALEXAlex-ID: agm005283378 · 空间群: P6_3 (#173)
基础信息
化学式
SiH27C10N3F2
Alex-ID
agm005283378
元素数
5
位点数
86
空间群
P6_3 (#173)
晶系
hexagonal
体积
834.09
ų
晶胞参数 a
8.0323
Å
晶胞参数 b
8.0323
Å
晶胞参数 c
14.9280
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
SiH27C10N3F2
Si
2.00 · 2.3%
H
54.00 · 62.8%
C
20.00 · 23.3%
N
6.00 · 7.0%
F
4.00 · 4.7%
能量与稳定性
凸包上方能量
0.1502
eV/atom
形成能
-0.4500
eV/atom
校正后总能量
-462.3685
eV
原始总能量
-462.3685
eV
电子结构
间接带隙
4.1925
eV
直接带隙
4.2075
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C3D10E27_1_spg173
分解产物
Si2HN3 H4NF H4C SiH6(NF2)2 C
计算时间
2024-10-04 20:25:53
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283378).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005283378
data_agm005283378
_cell_length_a 8.03227
_cell_length_b 8.03230
_cell_length_c 14.92799
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99966
_cell_volume 834.08736
_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
Si1 Si 0.33333 0.66667 0.75214 1.00000
Si2 Si 0.66667 0.33333 0.25214 1.00000
H1 H 0.97694 0.53149 0.75114 1.00000
H2 H 0.46851 0.44543 0.75114 1.00000
H3 H 0.55457 0.02308 0.75114 1.00000
H4 H 0.02306 0.46851 0.25114 1.00000
H5 H 0.53149 0.55457 0.25114 1.00000
H6 H 0.44543 0.97692 0.25114 1.00000
H7 H 0.97715 0.62029 0.08487 1.00000
H8 H 0.37971 0.35686 0.08487 1.00000
H9 H 0.64314 0.02285 0.08487 1.00000
H10 H 0.02285 0.37971 0.58487 1.00000
H11 H 0.62029 0.64314 0.58487 1.00000
H12 H 0.35686 0.97715 0.58487 1.00000
H13 H 0.01422 0.29307 0.91882 1.00000
H14 H 0.70692 0.72114 0.91882 1.00000
H15 H 0.27886 0.98578 0.91882 1.00000
H16 H 0.98578 0.70693 0.41882 1.00000
H17 H 0.29308 0.27886 0.41882 1.00000
H18 H 0.72114 0.01422 0.41882 1.00000
H19 H 0.09166 0.75126 0.69103 1.00000
H20 H 0.24874 0.34040 0.69103 1.00000
H21 H 0.65963 0.90836 0.69103 1.00000
H22 H 0.90834 0.24874 0.19103 1.00000
H23 H 0.75126 0.65960 0.19103 1.00000
H24 H 0.34037 0.09164 0.19103 1.00000
H25 H 0.90999 0.24772 0.31044 1.00000
H26 H 0.75228 0.66227 0.31044 1.00000
H27 H 0.33771 0.08999 0.31044 1.00000
H28 H 0.09001 0.75228 0.81044 1.00000
H29 H 0.24772 0.33773 0.81044 1.00000
H30 H 0.66229 0.91001 0.81044 1.00000
H31 H 0.17616 0.86005 0.08948 1.00000
H32 H 0.13995 0.31611 0.08948 1.00000
H33 H 0.68389 0.82384 0.08948 1.00000
H34 H 0.82384 0.13995 0.58948 1.00000
H35 H 0.86005 0.68389 0.58948 1.00000
H36 H 0.31611 0.17616 0.58948 1.00000
H37 H 0.76045 0.16675 0.90405 1.00000
H38 H 0.83325 0.59370 0.90405 1.00000
H39 H 0.40630 0.23955 0.90405 1.00000
H40 H 0.23955 0.83325 0.40405 1.00000
H41 H 0.16675 0.40630 0.40405 1.00000
H42 H 0.59370 0.76045 0.40405 1.00000
H43 H 0.15101 0.70853 0.99606 1.00000
H44 H 0.29147 0.44249 0.99606 1.00000
H45 H 0.55751 0.84899 0.99606 1.00000
H46 H 0.84899 0.29147 0.49606 1.00000
H47 H 0.70853 0.55751 0.49606 1.00000
H48 H 0.44249 0.15101 0.49606 1.00000
H49 H 0.86186 0.30940 0.00223 1.00000
H50 H 0.69060 0.55246 0.00223 1.00000
H51 H 0.44754 0.13814 0.00223 1.00000
H52 H 0.13814 0.69060 0.50223 1.00000
H53 H 0.30940 0.44754 0.50223 1.00000
H54 H 0.55246 0.86186 0.50223 1.00000
C1 C 0.07316 0.74762 0.04475 1.00000
C2 C 0.25238 0.32553 0.04476 1.00000
C3 C 0.67446 0.92684 0.04476 1.00000
C4 C 0.92684 0.25238 0.54475 1.00000
C5 C 0.74762 0.67447 0.54476 1.00000
C6 C 0.32554 0.07316 0.54476 1.00000
C7 C 0.87662 0.21445 0.95383 1.00000
C8 C 0.78554 0.66217 0.95383 1.00000
C9 C 0.33784 0.12338 0.95383 1.00000
C10 C 0.12338 0.78555 0.45383 1.00000
C11 C 0.21446 0.33783 0.45383 1.00000
C12 C 0.66216 0.87662 0.45383 1.00000
C13 C 0.00000 0.00000 0.99888 1.00000
C14 C 1.00000 1.00000 0.49888 1.00000
C15 C 0.10223 0.67828 0.75113 1.00000
C16 C 0.32173 0.42394 0.75113 1.00000
C17 C 0.57608 0.89780 0.75113 1.00000
C18 C 0.89777 0.32172 0.25113 1.00000
C19 C 0.67827 0.57606 0.25113 1.00000
C20 C 0.42392 0.10220 0.25113 1.00000
N1 N 0.95453 0.81340 0.99965 1.00000
N2 N 0.18660 0.14113 0.99965 1.00000
N3 N 0.85887 0.04547 0.99965 1.00000
N4 N 0.04547 0.18660 0.49965 1.00000
N5 N 0.81340 0.85887 0.49965 1.00000
N6 N 0.14113 0.95453 0.49965 1.00000
F1 F 0.33333 0.66667 0.87363 1.00000
F2 F 0.66667 0.33333 0.37363 1.00000
F3 F 0.66667 0.33333 0.12961 1.00000
F4 F 0.33333 0.66667 0.62961 1.00000
