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H6C2SO4

Alexandria ALEX

Alex-ID: agm005283603 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
H6C2SO4
Alex-ID
agm005283603
元素数
4
位点数
26
空间群
C2/c (#15)
晶系
monoclinic
体积
290.75
ų
晶胞参数 a
6.9969
Å
晶胞参数 b
6.9969
Å
晶胞参数 c
9.5477
Å
α 角
58.31
°
β 角
58.31
°
γ 角
49.71
°

组成

元素组成（原子分数）
组成信息
化学式
H6C2SO4
H
12.00 · 46.2%
C
4.00 · 15.4%
S
2.00 · 7.7%
O
8.00 · 30.8%

能量与稳定性

凸包上方能量
0.2775
eV/atom
形成能
-0.9297
eV/atom
校正后总能量
-147.8638
eV
原始总能量
-140.9186
eV

电子结构

间接带隙
6.2489
eV
直接带隙
6.2680
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D6_69_spg15

分解产物

CO2 H2O CS14 C

计算时间

2023-05-10 13:30:49.572387

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: agm005283603).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005283603
data_agm005283603
_cell_length_a     6.99695
_cell_length_b     6.99695
_cell_length_c     9.54767
_cell_angle_alpha  58.31442
_cell_angle_beta   58.31442
_cell_angle_gamma  49.71490
_cell_volume       290.75057
_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 0.25854 0.45456 0.10919 1.00000
  H2 H 0.54544 0.74146 0.39081 1.00000
  H3 H 0.74146 0.54544 0.89081 1.00000
  H4 H 0.45456 0.25854 0.60919 1.00000
  H5 H 0.04807 0.51992 0.31290 1.00000
  H6 H 0.48008 0.95193 0.18710 1.00000
  H7 H 0.95193 0.48008 0.68710 1.00000
  H8 H 0.51992 0.04807 0.81290 1.00000
  H9 H 0.39666 0.35888 0.26653 1.00000
  H10 H 0.64112 0.60334 0.23347 1.00000
  H11 H 0.60334 0.64112 0.73347 1.00000
  H12 H 0.35888 0.39666 0.76653 1.00000
  C1 C 0.23029 0.50353 0.21267 1.00000
  C2 C 0.49647 0.76971 0.28733 1.00000
  C3 C 0.76971 0.49647 0.78733 1.00000
  C4 C 0.50353 0.23029 0.71267 1.00000
  S1 S 0.06089 0.93911 0.25000 1.00000
  S2 S 0.93911 0.06089 0.75000 1.00000
  O1 O 0.05940 0.17730 0.13304 1.00000
  O2 O 0.82270 0.94060 0.36696 1.00000
  O3 O 0.94060 0.82270 0.86696 1.00000
  O4 O 0.17730 0.05940 0.63304 1.00000
  O5 O 0.21272 0.75790 0.13095 1.00000
  O6 O 0.24210 0.78728 0.36905 1.00000
  O7 O 0.78728 0.24210 0.86905 1.00000
  O8 O 0.75790 0.21272 0.63095 1.00000
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