H12C2S(N5O4)2

Alexandria ALEX

Alex-ID: agm005249012 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

H12C2S(N5O4)2

Alex-ID

agm005249012

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

605.75

Å³

晶胞参数 a

6.6278

晶胞参数 b

6.6278

晶胞参数 c

15.9982

α 角

96.29

β 角

96.29

γ 角

118.09

组成

元素组成（原子分数）

组成信息

化学式

H12C2S(N5O4)2

24.00 · 36.4%

4.00 · 6.1%

2.00 · 3.0%

20.00 · 30.3%

16.00 · 24.2%

能量与稳定性

凸包上方能量

0.2549

eV/atom

形成能

-0.7339

eV/atom

校正后总能量

-409.7247

原始总能量

-397.1612

电子结构

间接带隙

2.6862

直接带隙

2.6862

费米能级态密度

0.0000

总磁矩

0.2548

μB

其他信息

原型 ID

AB2C8D10E12_2_spg43

分解产物

H8S(NO2)2 H5CNO3 HCNO CO2 N2

计算时间

2024-10-04 10:54:06

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: agm005249012).

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 agm005249012
data_agm005249012
_cell_length_a     6.62785
_cell_length_b     6.62785
_cell_length_c     15.99824
_cell_angle_alpha  96.29249
_cell_angle_beta   96.29249
_cell_angle_gamma  118.09127
_cell_volume       605.74872
_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 0.65466 0.43846 0.53424 1.00000
  H2 H 0.90422 0.12042 0.46576 1.00000
  H3 H 0.68846 0.40466 0.03424 1.00000
  H4 H 0.37042 0.65422 0.96576 1.00000
  H5 H 0.43210 0.17566 0.54892 1.00000
  H6 H 0.62674 0.88318 0.45108 1.00000
  H7 H 0.42566 0.18210 0.04892 1.00000
  H8 H 0.13318 0.37674 0.95108 1.00000
  H9 H 0.48224 0.28055 0.68493 1.00000
  H10 H 0.59562 0.79730 0.31507 1.00000
  H11 H 0.53055 0.23224 0.18493 1.00000
  H12 H 0.04730 0.34562 0.81507 1.00000
  H13 H 0.65528 0.53626 0.81284 1.00000
  H14 H 0.72342 0.84244 0.18716 1.00000
  H15 H 0.78626 0.40528 0.31284 1.00000
  H16 H 0.09244 0.47342 0.68716 1.00000
  H17 H 0.79201 0.83924 0.81505 1.00000
  H18 H 0.02419 0.97696 0.18495 1.00000
  H19 H 0.08924 0.54201 0.31505 1.00000
  H20 H 0.22696 0.77419 0.68495 1.00000
  H21 H 0.38704 0.41627 0.54219 1.00000
  H22 H 0.87408 0.84485 0.45781 1.00000
  H23 H 0.66627 0.13704 0.04219 1.00000
  H24 H 0.09485 0.62408 0.95781 1.00000
  C1 C 0.67677 0.63840 0.69552 1.00000
  C2 C 0.94288 0.98126 0.30448 1.00000
  C3 C 0.88840 0.42677 0.19552 1.00000
  C4 C 0.23126 0.69288 0.80448 1.00000
  S1 S 0.19986 0.69986 0.50000 1.00000
  S2 S 0.94986 0.94986 0.00000 1.00000
  N1 N 0.51015 0.36072 0.56305 1.00000
  N2 N 0.79767 0.94711 0.43695 1.00000
  N3 N 0.61072 0.26015 0.06305 1.00000
  N4 N 0.19711 0.54767 0.93695 1.00000
  N5 N 0.57588 0.41451 0.65350 1.00000
  N6 N 0.76101 0.92238 0.34650 1.00000
  N7 N 0.66451 0.32588 0.15350 1.00000
  N8 N 0.17238 0.51101 0.84650 1.00000
  N9 N 0.74660 0.79546 0.64259 1.00000
  N10 N 0.15288 0.10402 0.35741 1.00000
  N11 N 0.04546 0.49660 0.14259 1.00000
  N12 N 0.35402 0.90288 0.85741 1.00000
  N13 N 0.70809 0.67336 0.78032 1.00000
  N14 N 0.89303 0.92777 0.21968 1.00000
  N15 N 0.92336 0.45809 0.28032 1.00000
  N16 N 0.17777 0.64303 0.71968 1.00000
  N17 N 0.83168 0.01868 0.67471 1.00000
  N18 N 0.34397 0.15697 0.32529 1.00000
  N19 N 0.26868 0.58168 0.17471 1.00000
  N20 N 0.40697 0.09397 0.82529 1.00000
  O1 O 0.81706 0.09015 0.74972 1.00000
  O2 O 0.34043 0.06735 0.25028 1.00000
  O3 O 0.34015 0.56706 0.24972 1.00000
  O4 O 0.31735 0.09043 0.75028 1.00000
  O5 O 0.18268 0.48555 0.52834 1.00000
  O6 O 0.95722 0.65434 0.47166 1.00000
  O7 O 0.73555 0.93268 0.02834 1.00000
  O8 O 0.90434 0.70722 0.97166 1.00000
  O9 O 0.33127 0.75170 0.42769 1.00000
  O10 O 0.32401 0.90358 0.57231 1.00000
  O11 O 0.00170 0.08127 0.92769 1.00000
  O12 O 0.15358 0.07401 0.07231 1.00000
  O13 O 0.92377 0.15971 0.62598 1.00000
  O14 O 0.53374 0.29779 0.37402 1.00000
  O15 O 0.40971 0.67377 0.12598 1.00000
  O16 O 0.54779 0.28374 0.87402 1.00000

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