H6C3S(NO)2

Alexandria ALEX

Alex-ID: agm005238246 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

H6C3S(NO)2

Alex-ID

agm005238246

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

638.23

Å³

晶胞参数 a

11.2265

晶胞参数 b

5.2035

晶胞参数 c

14.5814

α 角

90.00

β 角

131.47

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

H6C3S(NO)2

24.00 · 42.9%

12.00 · 21.4%

4.00 · 7.1%

8.00 · 14.3%

能量与稳定性

凸包上方能量

0.0944

eV/atom

形成能

-0.7092

eV/atom

校正后总能量

-347.9520

原始总能量

-339.6798

电子结构

间接带隙

3.9869

直接带隙

3.9869

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E6_9_spg14

分解产物

H6C(NO)2 CS14 C

计算时间

2024-10-05 07:49:53

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: agm005238246).

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 agm005238246
data_agm005238246
_cell_length_a     11.22649
_cell_length_b     5.20347
_cell_length_c     14.58143
_cell_angle_alpha  90.00000
_cell_angle_beta   131.47281
_cell_angle_gamma  90.00000
_cell_volume       638.22716
_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 0.38646 0.60352 0.06081 1.00000
  H2 H 0.38646 0.89648 0.56081 1.00000
  H3 H 0.61354 0.39648 0.93919 1.00000
  H4 H 0.61354 0.10352 0.43919 1.00000
  H5 H 0.47470 0.77047 0.01276 1.00000
  H6 H 0.47470 0.72953 0.51276 1.00000
  H7 H 0.52530 0.22953 0.98724 1.00000
  H8 H 0.52530 0.27047 0.48724 1.00000
  H9 H 0.28468 0.19971 0.12051 1.00000
  H10 H 0.28468 0.30029 0.62051 1.00000
  H11 H 0.71532 0.80029 0.87949 1.00000
  H12 H 0.71532 0.69971 0.37949 1.00000
  H13 H 0.00780 0.52834 0.11656 1.00000
  H14 H 0.00780 0.97166 0.61656 1.00000
  H15 H 0.99220 0.47166 0.88344 1.00000
  H16 H 0.99220 0.02834 0.38344 1.00000
  H17 H 0.03403 0.67665 0.23985 1.00000
  H18 H 0.03403 0.82335 0.73985 1.00000
  H19 H 0.96597 0.32335 0.76015 1.00000
  H20 H 0.96597 0.17665 0.26015 1.00000
  H21 H 0.19650 0.50715 0.27107 1.00000
  H22 H 0.19650 0.99285 0.77107 1.00000
  H23 H 0.80350 0.49285 0.72893 1.00000
  H24 H 0.80350 0.00715 0.22893 1.00000
  C1 C 0.09230 0.62772 0.20454 1.00000
  C2 C 0.09230 0.87228 0.70454 1.00000
  C3 C 0.90770 0.37228 0.79546 1.00000
  C4 C 0.90770 0.12772 0.29546 1.00000
  C5 C 0.38258 0.00243 0.06371 1.00000
  C6 C 0.38258 0.49757 0.56371 1.00000
  C7 C 0.61742 0.99757 0.93629 1.00000
  C8 C 0.61742 0.50243 0.43629 1.00000
  C9 C 0.24583 0.81638 0.13223 1.00000
  C10 C 0.24583 0.68362 0.63223 1.00000
  C11 C 0.75417 0.18362 0.86777 1.00000
  C12 C 0.75417 0.31638 0.36777 1.00000
  S1 S 0.15139 0.92996 0.18542 1.00000
  S2 S 0.15139 0.57004 0.68542 1.00000
  S3 S 0.84861 0.07004 0.81458 1.00000
  S4 S 0.84861 0.42996 0.31458 1.00000
  N1 N 0.41542 0.77284 0.04440 1.00000
  N2 N 0.41542 0.72716 0.54440 1.00000
  N3 N 0.58458 0.22716 0.95560 1.00000
  N4 N 0.58458 0.27284 0.45560 1.00000
  N5 N 0.30304 0.01448 0.10842 1.00000
  N6 N 0.30304 0.48552 0.60842 1.00000
  N7 N 0.69696 0.98552 0.89158 1.00000
  N8 N 0.69696 0.51448 0.39158 1.00000
  O1 O 0.41736 0.21245 0.04448 1.00000
  O2 O 0.41736 0.28755 0.54448 1.00000
  O3 O 0.58264 0.78755 0.95552 1.00000
  O4 O 0.58264 0.71245 0.45552 1.00000
  O5 O 0.25699 0.58597 0.11826 1.00000
  O6 O 0.25699 0.91403 0.61826 1.00000
  O7 O 0.74301 0.41403 0.88174 1.00000
  O8 O 0.74301 0.08597 0.38174 1.00000

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