SnH12C6S2(NO)2
Alexandria ALEXAlex-ID: agm005226418 · 空间群: P2_1/c (#14)
基础信息
化学式
SnH12C6S2(NO)2
Alex-ID
agm005226418
元素数
6
位点数
100
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,291.00
ų
晶胞参数 a
8.3627
Å
晶胞参数 b
7.7588
Å
晶胞参数 c
20.9811
Å
α 角
90.00
°
β 角
108.50
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
SnH12C6S2(NO)2
Sn
4.00 · 4.0%
H
48.00 · 48.0%
C
24.00 · 24.0%
S
8.00 · 8.0%
N
8.00 · 8.0%
O
8.00 · 8.0%
能量与稳定性
凸包上方能量
0.1564
eV/atom
形成能
-0.5005
eV/atom
校正后总能量
-579.2490
eV
原始总能量
-568.3230
eV
电子结构
间接带隙
3.4083
eV
直接带隙
3.4083
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C2D2E6F12_2_spg14
分解产物
H8SN2 SnS H2O C
计算时间
2024-10-19 19:36:42
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: agm005226418).
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 agm005226418
data_agm005226418
_cell_length_a 8.36274
_cell_length_b 7.75884
_cell_length_c 20.98111
_cell_angle_alpha 90.00000
_cell_angle_beta 108.50157
_cell_angle_gamma 90.00000
_cell_volume 1291.00053
_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 0.59604 0.31417 0.79222 1.00000
Sn2 Sn 0.40396 0.81417 0.70778 1.00000
Sn3 Sn 0.40396 0.68583 0.20778 1.00000
Sn4 Sn 0.59604 0.18583 0.29222 1.00000
H1 H 0.53366 0.81682 0.88846 1.00000
H2 H 0.46634 0.31682 0.61154 1.00000
H3 H 0.46634 0.18318 0.11154 1.00000
H4 H 0.53366 0.68318 0.38846 1.00000
H5 H 0.48434 0.82576 0.96590 1.00000
H6 H 0.51566 0.32576 0.53410 1.00000
H7 H 0.51566 0.17424 0.03410 1.00000
H8 H 0.48434 0.67424 0.46590 1.00000
H9 H 0.68360 0.90036 0.96274 1.00000
H10 H 0.31640 0.40036 0.53726 1.00000
H11 H 0.31640 0.09964 0.03726 1.00000
H12 H 0.68360 0.59964 0.46274 1.00000
H13 H 0.75697 0.46282 0.04089 1.00000
H14 H 0.24303 0.96282 0.45911 1.00000
H15 H 0.24303 0.53718 0.95911 1.00000
H16 H 0.75697 0.03718 0.54089 1.00000
H17 H 0.87184 0.65899 0.04536 1.00000
H18 H 0.12816 0.15899 0.45464 1.00000
H19 H 0.12816 0.34101 0.95464 1.00000
H20 H 0.87184 0.84101 0.54536 1.00000
H21 H 0.67394 0.65998 0.06178 1.00000
H22 H 0.32606 0.15998 0.43822 1.00000
H23 H 0.32606 0.34002 0.93822 1.00000
H24 H 0.67394 0.84002 0.56178 1.00000
H25 H 0.99960 0.12260 0.74467 1.00000
H26 H 0.00040 0.62260 0.75533 1.00000
H27 H 0.00040 0.87740 0.25533 1.00000
H28 H 0.99960 0.37740 0.24467 1.00000
H29 H 0.83061 0.24700 0.69097 1.00000
H30 H 0.16939 0.74700 0.80903 1.00000
H31 H 0.16939 0.75300 0.30903 1.00000
H32 H 0.83061 0.25300 0.19097 1.00000
H33 H 0.92294 0.07739 0.65676 1.00000
H34 H 0.07706 0.57739 0.84324 1.00000
H35 H 0.07706 0.92261 0.34324 1.00000
H36 H 0.92294 0.42261 0.15676 1.00000
H37 H 0.10945 0.49606 0.62079 1.00000
H38 H 0.89055 0.99606 0.87921 1.00000
H39 H 0.89055 0.50394 0.37921 1.00000
H40 H 0.10945 0.00394 0.12079 1.00000
H41 H 0.96407 0.33053 0.57918 1.00000
H42 H 0.03593 0.83053 0.92082 1.00000
H43 H 0.03593 0.66947 0.42082 1.00000
H44 H 0.96407 0.16947 0.07918 1.00000
H45 H 0.90159 0.49034 0.62797 1.00000
H46 H 0.09841 0.99034 0.87203 1.00000
H47 H 0.09841 0.50966 0.37203 1.00000
H48 H 0.90159 0.00966 0.12797 1.00000
C1 C 0.63980 0.50949 0.91271 1.00000
C2 C 0.36020 0.00949 0.58729 1.00000
C3 C 0.36020 0.49051 0.08729 1.00000
C4 C 0.63980 0.99051 0.41271 1.00000
C5 C 0.23250 0.31315 0.72409 1.00000
C6 C 0.76750 0.81315 0.77591 1.00000
C7 C 0.76750 0.68685 0.27591 1.00000
C8 C 0.23250 0.18685 0.22409 1.00000
C9 C 0.58426 0.80324 0.94303 1.00000
C10 C 0.41574 0.30324 0.55697 1.00000
C11 C 0.41574 0.19676 0.05697 1.00000
C12 C 0.58426 0.69676 0.44303 1.00000
C13 C 0.74468 0.60164 0.03116 1.00000
C14 C 0.25532 0.10164 0.46884 1.00000
C15 C 0.25532 0.39836 0.96884 1.00000
C16 C 0.74468 0.89836 0.53116 1.00000
C17 C 0.94941 0.18052 0.69473 1.00000
C18 C 0.05059 0.68052 0.80527 1.00000
C19 C 0.05059 0.81948 0.30527 1.00000
C20 C 0.94941 0.31948 0.19473 1.00000
C21 C 0.00813 0.41162 0.62454 1.00000
C22 C 0.99187 0.91162 0.87546 1.00000
C23 C 0.99187 0.58838 0.37546 1.00000
C24 C 0.00813 0.08838 0.12454 1.00000
S1 S 0.72662 0.30488 0.93204 1.00000
S2 S 0.27338 0.80488 0.56796 1.00000
S3 S 0.27338 0.69512 0.06796 1.00000
S4 S 0.72662 0.19512 0.43204 1.00000
S5 S 0.30926 0.17415 0.79345 1.00000
S6 S 0.69074 0.67415 0.70655 1.00000
S7 S 0.69074 0.82585 0.20655 1.00000
S8 S 0.30926 0.32585 0.29345 1.00000
N1 N 0.65439 0.63079 0.96034 1.00000
N2 N 0.34561 0.13079 0.53966 1.00000
N3 N 0.34561 0.36921 0.03966 1.00000
N4 N 0.65439 0.86921 0.46034 1.00000
N5 N 0.07007 0.30325 0.68421 1.00000
N6 N 0.92993 0.80325 0.81579 1.00000
N7 N 0.92993 0.69675 0.31579 1.00000
N8 N 0.07007 0.19675 0.18421 1.00000
O1 O 0.55815 0.54632 0.85070 1.00000
O2 O 0.44185 0.04632 0.64930 1.00000
O3 O 0.44185 0.45368 0.14930 1.00000
O4 O 0.55815 0.95368 0.35070 1.00000
O5 O 0.33376 0.42215 0.71219 1.00000
O6 O 0.66624 0.92215 0.78781 1.00000
O7 O 0.66624 0.57785 0.28781 1.00000
O8 O 0.33376 0.07785 0.21219 1.00000
