H24C8S(NO2)2

Alexandria ALEX

Alex-ID: agm006234589 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

H24C8S(NO2)2

Alex-ID

agm006234589

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

652.71

Å³

晶胞参数 a

7.6557

晶胞参数 b

7.6557

晶胞参数 c

11.1365

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

H24C8S(NO2)2

48.00 · 61.5%

16.00 · 20.5%

2.00 · 2.6%

4.00 · 5.1%

8.00 · 10.3%

能量与稳定性

凸包上方能量

0.1548

eV/atom

形成能

-0.5355

eV/atom

校正后总能量

-424.5881

原始总能量

-417.6428

电子结构

间接带隙

3.8602

直接带隙

3.8602

费米能级态密度

0.0000

总磁矩

0.4119

μB

其他信息

原型 ID

AB2C4D8E24_3_spg137

分解产物

H8SN2 H4C H2O C

计算时间

2024-11-07 19:57:30

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: agm006234589).

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 agm006234589
data_agm006234589
_cell_length_a     7.65571
_cell_length_b     7.65571
_cell_length_c     11.13651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.70956
_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 0.61785 0.84640 0.82829 1.00000
  H2 H 0.38215 0.15360 0.82829 1.00000
  H3 H 0.11785 0.34640 0.67171 1.00000
  H4 H 0.88215 0.65360 0.67171 1.00000
  H5 H 0.38215 0.84640 0.82829 1.00000
  H6 H 0.61785 0.15360 0.82829 1.00000
  H7 H 0.88215 0.34640 0.67171 1.00000
  H8 H 0.11785 0.65360 0.67171 1.00000
  H9 H 0.15360 0.61785 0.17171 1.00000
  H10 H 0.84640 0.38215 0.17171 1.00000
  H11 H 0.65360 0.11785 0.32829 1.00000
  H12 H 0.34640 0.88215 0.32829 1.00000
  H13 H 0.84640 0.61785 0.17171 1.00000
  H14 H 0.15360 0.38215 0.17171 1.00000
  H15 H 0.34640 0.11785 0.32829 1.00000
  H16 H 0.65360 0.88215 0.32829 1.00000
  H17 H 0.50000 0.72441 0.71434 1.00000
  H18 H 0.50000 0.27559 0.71434 1.00000
  H19 H 0.00000 0.22441 0.78566 1.00000
  H20 H 0.00000 0.77559 0.78566 1.00000
  H21 H 0.27559 0.50000 0.28566 1.00000
  H22 H 0.72441 0.50000 0.28566 1.00000
  H23 H 0.77559 0.00000 0.21434 1.00000
  H24 H 0.22441 0.00000 0.21434 1.00000
  H25 H 0.34436 0.11823 0.56022 1.00000
  H26 H 0.65564 0.88177 0.56022 1.00000
  H27 H 0.84436 0.61823 0.93978 1.00000
  H28 H 0.15564 0.38177 0.93978 1.00000
  H29 H 0.65564 0.11823 0.56022 1.00000
  H30 H 0.34436 0.88177 0.56022 1.00000
  H31 H 0.15564 0.61823 0.93978 1.00000
  H32 H 0.84436 0.38177 0.93978 1.00000
  H33 H 0.88177 0.34436 0.43978 1.00000
  H34 H 0.11823 0.65564 0.43978 1.00000
  H35 H 0.38177 0.84436 0.06022 1.00000
  H36 H 0.61823 0.15564 0.06022 1.00000
  H37 H 0.11823 0.34436 0.43978 1.00000
  H38 H 0.88177 0.65564 0.43978 1.00000
  H39 H 0.61823 0.84436 0.06022 1.00000
  H40 H 0.38177 0.15564 0.06022 1.00000
  H41 H 0.22617 0.00000 0.67525 1.00000
  H42 H 0.77383 0.00000 0.67525 1.00000
  H43 H 0.72617 0.50000 0.82475 1.00000
  H44 H 0.27383 0.50000 0.82475 1.00000
  H45 H 0.00000 0.22617 0.32475 1.00000
  H46 H 0.00000 0.77383 0.32475 1.00000
  H47 H 0.50000 0.72617 0.17525 1.00000
  H48 H 0.50000 0.27383 0.17525 1.00000
  C1 C 0.50000 0.84028 0.77237 1.00000
  C2 C 0.50000 0.15972 0.77237 1.00000
  C3 C 0.00000 0.34028 0.72763 1.00000
  C4 C 0.00000 0.65972 0.72763 1.00000
  C5 C 0.15972 0.50000 0.22763 1.00000
  C6 C 0.84028 0.50000 0.22763 1.00000
  C7 C 0.65972 0.00000 0.27237 1.00000
  C8 C 0.34028 0.00000 0.27237 1.00000
  C9 C 0.34039 0.00000 0.61591 1.00000
  C10 C 0.65961 0.00000 0.61591 1.00000
  C11 C 0.84039 0.50000 0.88409 1.00000
  C12 C 0.15961 0.50000 0.88409 1.00000
  C13 C 0.00000 0.34039 0.38409 1.00000
  C14 C 0.00000 0.65961 0.38409 1.00000
  C15 C 0.50000 0.84039 0.11591 1.00000
  C16 C 0.50000 0.15961 0.11591 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.69401 1.00000
  N2 N 0.00000 0.50000 0.80599 1.00000
  N3 N 0.00000 0.50000 0.30599 1.00000
  N4 N 0.50000 0.00000 0.19401 1.00000
  O1 O 0.33981 0.50000 0.57777 1.00000
  O2 O 0.66019 0.50000 0.57777 1.00000
  O3 O 0.83981 0.00000 0.92223 1.00000
  O4 O 0.16019 0.00000 0.92223 1.00000
  O5 O 0.50000 0.33981 0.42223 1.00000
  O6 O 0.50000 0.66019 0.42223 1.00000
  O7 O 0.00000 0.83981 0.07777 1.00000
  O8 O 0.00000 0.16019 0.07777 1.00000

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