AsH6N2F5
Alexandria ALEXAlex-ID: agm005287628 · 空间群: Pnn2 (#34)
基础信息
化学式
AsH6N2F5
Alex-ID
agm005287628
元素数
4
位点数
56
空间群
Pnn2 (#34)
晶系
orthorhombic
体积
583.89
ų
晶胞参数 a
7.6661
Å
晶胞参数 b
17.2716
Å
晶胞参数 c
4.4099
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
AsH6N2F5
As
4.00 · 7.1%
H
24.00 · 42.9%
N
8.00 · 14.3%
F
20.00 · 35.7%
能量与稳定性
凸包上方能量
0.0709
eV/atom
形成能
-1.5067
eV/atom
校正后总能量
-272.7560
eV
原始总能量
-272.7560
eV
电子结构
间接带隙
5.4096
eV
直接带隙
5.4674
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C5D6_37_spg34
分解产物
H4NF AsF3 H3N2F3 N2
计算时间
2024-10-05 06:57:47
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: agm005287628).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005287628
data_agm005287628
_cell_length_a 7.66611
_cell_length_b 17.27159
_cell_length_c 4.40987
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 583.89258
_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
As1 As 0.79580 0.77081 0.91513 1.00000
As2 As 0.20420 0.22919 0.91513 1.00000
As3 As 0.70420 0.27081 0.41513 1.00000
As4 As 0.29580 0.72919 0.41513 1.00000
H1 H 0.12870 0.56216 0.21148 1.00000
H2 H 0.87130 0.43784 0.21148 1.00000
H3 H 0.37130 0.06216 0.71148 1.00000
H4 H 0.62870 0.93784 0.71148 1.00000
H5 H 0.92880 0.55930 0.40251 1.00000
H6 H 0.07120 0.44070 0.40251 1.00000
H7 H 0.57120 0.05930 0.90251 1.00000
H8 H 0.42880 0.94070 0.90251 1.00000
H9 H 0.93317 0.55962 0.00027 1.00000
H10 H 0.06683 0.44038 0.00027 1.00000
H11 H 0.56683 0.05962 0.50027 1.00000
H12 H 0.43317 0.94038 0.50027 1.00000
H13 H 0.13825 0.94120 0.22925 1.00000
H14 H 0.86175 0.05880 0.22925 1.00000
H15 H 0.36175 0.44120 0.72925 1.00000
H16 H 0.63825 0.55880 0.72925 1.00000
H17 H 0.93513 0.93802 0.04439 1.00000
H18 H 0.06487 0.06198 0.04439 1.00000
H19 H 0.56487 0.43802 0.54439 1.00000
H20 H 0.43513 0.56198 0.54439 1.00000
H21 H 0.93966 0.93675 0.43831 1.00000
H22 H 0.06034 0.06325 0.43831 1.00000
H23 H 0.56034 0.43675 0.93831 1.00000
H24 H 0.43966 0.56325 0.93831 1.00000
N1 N 0.99855 0.54191 0.20284 1.00000
N2 N 0.00145 0.45809 0.20284 1.00000
N3 N 0.50145 0.04191 0.70284 1.00000
N4 N 0.49855 0.95809 0.70284 1.00000
N5 N 0.00227 0.95816 0.24009 1.00000
N6 N 0.99773 0.04184 0.24009 1.00000
N7 N 0.49773 0.45816 0.74009 1.00000
N8 N 0.50227 0.54184 0.74009 1.00000
F1 F 0.83537 0.91180 0.74079 1.00000
F2 F 0.16463 0.08820 0.74079 1.00000
F3 F 0.66463 0.41180 0.24079 1.00000
F4 F 0.33537 0.58820 0.24079 1.00000
F5 F 0.82930 0.56089 0.70009 1.00000
F6 F 0.17070 0.43911 0.70009 1.00000
F7 F 0.67070 0.06089 0.20009 1.00000
F8 F 0.32930 0.93911 0.20009 1.00000
F9 F 0.76513 0.68395 0.12943 1.00000
F10 F 0.23487 0.31605 0.12943 1.00000
F11 F 0.73487 0.18395 0.62943 1.00000
F12 F 0.26513 0.81605 0.62943 1.00000
F13 F 0.63433 0.82005 0.13435 1.00000
F14 F 0.36567 0.17995 0.13435 1.00000
F15 F 0.86567 0.32005 0.63435 1.00000
F16 F 0.13433 0.67995 0.63435 1.00000
F17 F 0.97366 0.79862 0.15566 1.00000
F18 F 0.02634 0.20138 0.15566 1.00000
F19 F 0.52634 0.29862 0.65566 1.00000
F20 F 0.47366 0.70138 0.65566 1.00000
