H3SNO3
Alexandria ALEXAlex-ID: agm005225760 · 空间群: Pbca (#61)
基础信息
化学式
H3SNO3
Alex-ID
agm005225760
元素数
4
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
678.92
ų
晶胞参数 a
8.9909
Å
晶胞参数 b
8.3407
Å
晶胞参数 c
9.0534
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
H3SNO3
H
24.00 · 37.5%
S
8.00 · 12.5%
N
8.00 · 12.5%
O
24.00 · 37.5%
能量与稳定性
凸包上方能量
0.0196
eV/atom
形成能
-1.3208
eV/atom
校正后总能量
-377.9224
eV
原始总能量
-355.7597
eV
电子结构
间接带隙
5.3406
eV
直接带隙
5.3406
eV
费米能级态密度
0.0000
总磁矩
-0.0008
μB
其他信息
原型 ID
ABC3D3_19_spg61
分解产物
SN H13S2N3O8 H5S2NO7 N2
计算时间
2024-10-19 04:27:39
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: agm005225760).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005225760
data_agm005225760
_cell_length_a 8.99089
_cell_length_b 8.34072
_cell_length_c 9.05344
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 678.92155
_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 0.20576 0.11006 0.39239 1.00000
H2 H 0.70576 0.38994 0.39239 1.00000
H3 H 0.84177 0.00432 0.17727 1.00000
H4 H 0.22544 0.95589 0.99536 1.00000
H5 H 0.77456 0.04411 0.00464 1.00000
H6 H 0.15823 0.49568 0.67727 1.00000
H7 H 0.29424 0.61006 0.60761 1.00000
H8 H 0.34177 0.49568 0.17727 1.00000
H9 H 0.79424 0.38994 0.89239 1.00000
H10 H 0.27456 0.95589 0.49536 1.00000
H11 H 0.79424 0.88994 0.60761 1.00000
H12 H 0.70576 0.88994 0.10761 1.00000
H13 H 0.29424 0.11006 0.89239 1.00000
H14 H 0.72544 0.04411 0.50464 1.00000
H15 H 0.34177 0.99568 0.32273 1.00000
H16 H 0.15823 0.99568 0.82273 1.00000
H17 H 0.72544 0.54411 0.99536 1.00000
H18 H 0.65823 0.50432 0.82273 1.00000
H19 H 0.65823 0.00432 0.67727 1.00000
H20 H 0.22544 0.45589 0.50464 1.00000
H21 H 0.20576 0.61006 0.10761 1.00000
H22 H 0.27456 0.45589 0.00464 1.00000
H23 H 0.77456 0.54411 0.49536 1.00000
H24 H 0.84177 0.50432 0.32273 1.00000
S1 S 0.10842 0.35769 0.18971 1.00000
S2 S 0.89158 0.64231 0.81029 1.00000
S3 S 0.39158 0.85769 0.81029 1.00000
S4 S 0.60842 0.14231 0.18971 1.00000
S5 S 0.39158 0.35769 0.68971 1.00000
S6 S 0.89158 0.14231 0.68971 1.00000
S7 S 0.10842 0.85769 0.31029 1.00000
S8 S 0.60842 0.64231 0.31029 1.00000
N1 N 0.74697 0.50625 0.38943 1.00000
N2 N 0.25303 0.99375 0.88943 1.00000
N3 N 0.24697 0.99375 0.38943 1.00000
N4 N 0.25303 0.49375 0.61057 1.00000
N5 N 0.74697 0.00625 0.11057 1.00000
N6 N 0.75303 0.50625 0.88943 1.00000
N7 N 0.75303 0.00625 0.61057 1.00000
N8 N 0.24697 0.49375 0.11057 1.00000
O1 O 0.97330 0.45258 0.17965 1.00000
O2 O 0.83418 0.66677 0.66094 1.00000
O3 O 0.02670 0.54742 0.82035 1.00000
O4 O 0.11764 0.71971 0.40578 1.00000
O5 O 0.61764 0.28029 0.09422 1.00000
O6 O 0.11764 0.21971 0.09422 1.00000
O7 O 0.83418 0.16677 0.83906 1.00000
O8 O 0.33418 0.83323 0.66094 1.00000
O9 O 0.66582 0.16677 0.33906 1.00000
O10 O 0.52670 0.95258 0.82035 1.00000
O11 O 0.38236 0.71971 0.90578 1.00000
O12 O 0.33418 0.33323 0.83906 1.00000
O13 O 0.47330 0.54742 0.32035 1.00000
O14 O 0.88236 0.28029 0.59422 1.00000
O15 O 0.66582 0.66677 0.16094 1.00000
O16 O 0.61764 0.78029 0.40578 1.00000
O17 O 0.38236 0.21971 0.59422 1.00000
O18 O 0.16582 0.33323 0.33906 1.00000
O19 O 0.97330 0.95258 0.32035 1.00000
O20 O 0.52670 0.45258 0.67965 1.00000
O21 O 0.47330 0.04742 0.17965 1.00000
O22 O 0.02670 0.04742 0.67965 1.00000
O23 O 0.88236 0.78029 0.90578 1.00000
O24 O 0.16582 0.83323 0.16094 1.00000
