Sn2H10C8N2O13
Alexandria ALEXAlex-ID: agm005260740 · 空间群: P2/c (#13)
基础信息
化学式
Sn2H10C8N2O13
Alex-ID
agm005260740
元素数
5
位点数
70
空间群
P2/c (#13)
晶系
monoclinic
体积
879.49
ų
晶胞参数 a
6.0663
Å
晶胞参数 b
10.2267
Å
晶胞参数 c
15.2011
Å
α 角
68.84
°
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
Sn2H10C8N2O13
Sn
4.00 · 5.7%
H
20.00 · 28.6%
C
16.00 · 22.9%
N
4.00 · 5.7%
O
26.00 · 37.1%
能量与稳定性
凸包上方能量
0.2342
eV/atom
形成能
-1.0616
eV/atom
校正后总能量
-463.4230
eV
原始总能量
-445.1634
eV
电子结构
间接带隙
0.0510
eV
直接带隙
0.0637
eV
费米能级态密度
15.9153
总磁矩
3.4201
μB
其他信息
原型 ID
A2B2C8D10E13_0_spg13
分解产物
H5CNO3 CO2 SnO2 C
计算时间
2023-05-21 05:29:46.555772
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: agm005260740).
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 agm005260740
data_agm005260740
_cell_length_a 6.06631
_cell_length_b 10.22673
_cell_length_c 15.20109
_cell_angle_alpha 68.84350
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 879.48840
_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
Sn1 Sn 0.19316 0.88967 0.09007 1.00000
Sn2 Sn 0.19316 0.11033 0.40993 1.00000
Sn3 Sn 0.80684 0.11033 0.90993 1.00000
Sn4 Sn 0.80684 0.88967 0.59007 1.00000
H1 H 0.06979 0.34597 0.18340 1.00000
H2 H 0.06979 0.65403 0.31660 1.00000
H3 H 0.93021 0.65403 0.81660 1.00000
H4 H 0.93021 0.34597 0.68340 1.00000
H5 H 0.12909 0.51950 0.13634 1.00000
H6 H 0.12909 0.48050 0.36366 1.00000
H7 H 0.87091 0.48050 0.86366 1.00000
H8 H 0.87091 0.51950 0.63634 1.00000
H9 H 0.86063 0.46852 0.14563 1.00000
H10 H 0.86063 0.53148 0.35437 1.00000
H11 H 0.13937 0.53148 0.85437 1.00000
H12 H 0.13937 0.46852 0.64563 1.00000
H13 H 0.92531 0.34517 0.03728 1.00000
H14 H 0.92531 0.65483 0.46272 1.00000
H15 H 0.07469 0.65483 0.96272 1.00000
H16 H 0.07469 0.34517 0.53728 1.00000
H17 H 0.20347 0.40256 0.02670 1.00000
H18 H 0.20347 0.59744 0.47330 1.00000
H19 H 0.79653 0.59744 0.97330 1.00000
H20 H 0.79653 0.40256 0.52670 1.00000
C1 C 0.66401 0.75709 0.12726 1.00000
C2 C 0.66401 0.24291 0.37274 1.00000
C3 C 0.33599 0.24291 0.87274 1.00000
C4 C 0.33599 0.75709 0.62726 1.00000
C5 C 0.50973 0.63200 0.13269 1.00000
C6 C 0.50973 0.36800 0.36731 1.00000
C7 C 0.49027 0.36800 0.86731 1.00000
C8 C 0.49027 0.63200 0.63269 1.00000
C9 C 0.20938 0.92286 0.28420 1.00000
C10 C 0.20938 0.07714 0.21580 1.00000
C11 C 0.79062 0.07714 0.71580 1.00000
C12 C 0.79062 0.92286 0.78420 1.00000
C13 C 0.03404 0.43067 0.03772 1.00000
C14 C 0.03404 0.56933 0.46228 1.00000
C15 C 0.96596 0.56933 0.96228 1.00000
C16 C 0.96596 0.43067 0.53772 1.00000
N1 N 0.02169 0.44091 0.13270 1.00000
N2 N 0.02169 0.55909 0.36730 1.00000
N3 N 0.97831 0.55909 0.86730 1.00000
N4 N 0.97831 0.44091 0.63270 1.00000
O1 O 0.30122 0.65962 0.12864 1.00000
O2 O 0.30122 0.34038 0.37136 1.00000
O3 O 0.69878 0.34038 0.87136 1.00000
O4 O 0.69878 0.65962 0.62864 1.00000
O5 O 0.57400 0.87768 0.10642 1.00000
O6 O 0.57400 0.12232 0.39358 1.00000
O7 O 0.42600 0.12232 0.89358 1.00000
O8 O 0.42600 0.87768 0.60642 1.00000
O9 O 0.86579 0.73010 0.14227 1.00000
O10 O 0.86579 0.26990 0.35773 1.00000
O11 O 0.13421 0.26990 0.85773 1.00000
O12 O 0.13421 0.73010 0.64227 1.00000
O13 O 0.58750 0.51638 0.13875 1.00000
O14 O 0.58750 0.48362 0.36125 1.00000
O15 O 0.41250 0.48362 0.86125 1.00000
O16 O 0.41250 0.51638 0.63875 1.00000
O17 O 0.19635 0.82835 0.24707 1.00000
O18 O 0.19635 0.17165 0.25293 1.00000
O19 O 0.80365 0.17165 0.75293 1.00000
O20 O 0.80365 0.82835 0.74707 1.00000
O21 O 0.21375 0.10246 0.12868 1.00000
O22 O 0.21375 0.89754 0.37132 1.00000
O23 O 0.78625 0.89754 0.87132 1.00000
O24 O 0.78625 0.10246 0.62868 1.00000
O25 O 0.68493 0.00000 0.25000 1.00000
O26 O 0.31507 0.00000 0.75000 1.00000
