H8C3S(N3O2)2

Alexandria ALEX

Alex-ID: agm005258103 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

H8C3S(N3O2)2

Alex-ID

agm005258103

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

856.90

Å³

晶胞参数 a

8.6507

晶胞参数 b

10.3874

晶胞参数 c

11.4677

α 角

73.18

β 角

67.84

γ 角

65.39

组成

元素组成（原子分数）

组成信息

化学式

H8C3S(N3O2)2

32.00 · 36.4%

12.00 · 13.6%

4.00 · 4.5%

24.00 · 27.3%

16.00 · 18.2%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-0.8669

eV/atom

校正后总能量

-577.3437

原始总能量

-563.4532

电子结构

间接带隙

3.6615

直接带隙

3.6615

费米能级态密度

0.0000

总磁矩

0.5208

μB

其他信息

原型 ID

AB3C4D6E8_2_spg15

分解产物

SN H8S(NO2)2 H3C3N5 HCNO N2

计算时间

2024-10-05 12:29:29

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: agm005258103).

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 agm005258103
data_agm005258103
_cell_length_a     8.65068
_cell_length_b     10.38741
_cell_length_c     11.46772
_cell_angle_alpha  73.17895
_cell_angle_beta   67.84119
_cell_angle_gamma  65.39235
_cell_volume       856.90343
_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 0.64385 0.33115 0.22716 1.00000
  H2 H 0.35615 0.66885 0.77284 1.00000
  H3 H 0.20215 0.16885 0.27284 1.00000
  H4 H 0.79785 0.83115 0.72716 1.00000
  H5 H 0.19463 0.85535 0.99296 1.00000
  H6 H 0.80537 0.14465 0.00704 1.00000
  H7 H 0.04295 0.64465 0.50704 1.00000
  H8 H 0.95705 0.35535 0.49296 1.00000
  H9 H 0.73680 0.65070 0.42538 1.00000
  H10 H 0.26320 0.34930 0.57462 1.00000
  H11 H 0.81289 0.84930 0.07462 1.00000
  H12 H 0.18711 0.15070 0.92538 1.00000
  H13 H 0.17206 0.68910 0.07825 1.00000
  H14 H 0.82794 0.31090 0.92175 1.00000
  H15 H 0.93941 0.81090 0.42175 1.00000
  H16 H 0.06059 0.18910 0.57825 1.00000
  H17 H 0.57532 0.89044 0.37353 1.00000
  H18 H 0.42468 0.10956 0.62647 1.00000
  H19 H 0.83929 0.60956 0.12647 1.00000
  H20 H 0.16071 0.39044 0.87353 1.00000
  H21 H 0.63457 0.52151 0.48809 1.00000
  H22 H 0.36543 0.47849 0.51191 1.00000
  H23 H 0.64417 0.97849 0.01191 1.00000
  H24 H 0.35583 0.02151 0.98809 1.00000
  H25 H 0.41826 0.12214 0.28565 1.00000
  H26 H 0.58174 0.87786 0.71435 1.00000
  H27 H 0.82605 0.37786 0.21435 1.00000
  H28 H 0.17395 0.62214 0.78565 1.00000
  H29 H 0.39143 0.51395 0.16131 1.00000
  H30 H 0.60857 0.48605 0.83869 1.00000
  H31 H 0.06669 0.98605 0.33869 1.00000
  H32 H 0.93331 0.01395 0.66131 1.00000
  C1 C 0.62673 0.54132 0.15096 1.00000
  C2 C 0.37327 0.45868 0.84904 1.00000
  C3 C 0.31900 0.95868 0.34904 1.00000
  C4 C 0.68100 0.04132 0.65096 1.00000
  C5 C 0.47213 0.72204 0.43432 1.00000
  C6 C 0.52787 0.27796 0.56568 1.00000
  C7 C 0.62848 0.77796 0.06568 1.00000
  C8 C 0.37152 0.22204 0.93432 1.00000
  C9 C 0.39435 0.72329 0.07169 1.00000
  C10 C 0.60565 0.27671 0.92831 1.00000
  C11 C 0.18933 0.77671 0.42831 1.00000
  C12 C 0.81067 0.22329 0.57169 1.00000
  S1 S 0.78117 0.03956 0.26719 1.00000
  S2 S 0.21883 0.96044 0.73281 1.00000
  S3 S 0.08793 0.46044 0.23281 1.00000
  S4 S 0.91207 0.53956 0.76719 1.00000
  N1 N 0.62227 0.62830 0.45673 1.00000
  N2 N 0.37773 0.37170 0.54327 1.00000
  N3 N 0.70729 0.87170 0.04327 1.00000
  N4 N 0.29271 0.12830 0.95673 1.00000
  N5 N 0.24368 0.75766 0.04723 1.00000
  N6 N 0.75632 0.24234 0.95277 1.00000
  N7 N 0.04857 0.74234 0.45277 1.00000
  N8 N 0.95143 0.25766 0.54723 1.00000
  N9 N 0.31289 0.09059 0.29734 1.00000
  N10 N 0.68711 0.90941 0.70266 1.00000
  N11 N 0.70082 0.40941 0.20266 1.00000
  N12 N 0.29918 0.59059 0.79734 1.00000
  N13 N 0.47342 0.82085 0.04111 1.00000
  N14 N 0.52658 0.17915 0.95889 1.00000
  N15 N 0.33538 0.67915 0.45889 1.00000
  N16 N 0.66462 0.32085 0.54111 1.00000
  N17 N 0.46520 0.58613 0.13228 1.00000
  N18 N 0.53480 0.41387 0.86772 1.00000
  N19 N 0.18361 0.91387 0.36772 1.00000
  N20 N 0.81639 0.08613 0.63228 1.00000
  N21 N 0.46396 0.86117 0.38427 1.00000
  N22 N 0.53604 0.13883 0.61573 1.00000
  N23 N 0.70940 0.63883 0.11573 1.00000
  N24 N 0.29060 0.36117 0.88427 1.00000
  O1 O 0.28591 0.41504 0.19523 1.00000
  O2 O 0.71409 0.58496 0.80477 1.00000
  O3 O 0.89618 0.08496 0.30477 1.00000
  O4 O 0.10382 0.91504 0.69523 1.00000
  O5 O 0.86711 0.00101 0.13732 1.00000
  O6 O 0.13289 0.99899 0.86268 1.00000
  O7 O 0.00544 0.49899 0.36268 1.00000
  O8 O 0.99456 0.50101 0.63732 1.00000
  O9 O 0.60705 0.15989 0.27382 1.00000
  O10 O 0.39295 0.84011 0.72618 1.00000
  O11 O 0.04076 0.34011 0.22618 1.00000
  O12 O 0.95924 0.65989 0.77382 1.00000
  O13 O 0.74761 0.91148 0.36283 1.00000
  O14 O 0.25239 0.08852 0.63717 1.00000
  O15 O 0.02191 0.58852 0.13717 1.00000
  O16 O 0.97809 0.41148 0.86283 1.00000

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