H3CSClO

Alexandria ALEX

Alex-ID: agm005241797 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

H3CSClO

Alex-ID

agm005241797

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

448.80

Å³

晶胞参数 a

8.9453

晶胞参数 b

5.4581

晶胞参数 c

10.7180

α 角

59.05

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

H3CSClO

12.00 · 42.9%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.2434

eV/atom

形成能

-0.7216

eV/atom

校正后总能量

-137.3359

原始总能量

-131.8729

电子结构

间接带隙

2.6201

直接带隙

2.6268

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE3_19_spg14

分解产物

CS14 H3ClO C

计算时间

2023-05-11 07:32:13.275604

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: agm005241797).

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 agm005241797
data_agm005241797
_cell_length_a     8.94531
_cell_length_b     5.45810
_cell_length_c     10.71799
_cell_angle_alpha  59.05267
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.80288
_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 0.78102 0.00449 0.42334 1.00000
  H2 H 0.71898 0.00449 0.92334 1.00000
  H3 H 0.21898 0.99551 0.57666 1.00000
  H4 H 0.28102 0.99551 0.07666 1.00000
  H5 H 0.96296 0.83986 0.44477 1.00000
  H6 H 0.53704 0.83986 0.94477 1.00000
  H7 H 0.03704 0.16014 0.55523 1.00000
  H8 H 0.46296 0.16014 0.05523 1.00000
  H9 H 0.80059 0.68693 0.41128 1.00000
  H10 H 0.69941 0.68693 0.91128 1.00000
  H11 H 0.19941 0.31307 0.58872 1.00000
  H12 H 0.30059 0.31307 0.08872 1.00000
  C1 C 0.85393 0.88592 0.39055 1.00000
  C2 C 0.64607 0.88592 0.89055 1.00000
  C3 C 0.14607 0.11408 0.60945 1.00000
  C4 C 0.35393 0.11408 0.10945 1.00000
  S1 S 0.88608 0.09267 0.19736 1.00000
  S2 S 0.61392 0.09267 0.69736 1.00000
  S3 S 0.11392 0.90733 0.80264 1.00000
  S4 S 0.38608 0.90733 0.30264 1.00000
  Cl1 Cl 0.97445 0.46099 0.19713 1.00000
  Cl2 Cl 0.52555 0.46099 0.69713 1.00000
  Cl3 Cl 0.02555 0.53901 0.80287 1.00000
  Cl4 Cl 0.47445 0.53901 0.30287 1.00000
  O1 O 0.73747 0.16779 0.12725 1.00000
  O2 O 0.76253 0.16779 0.62725 1.00000
  O3 O 0.26253 0.83221 0.87275 1.00000
  O4 O 0.23747 0.83221 0.37275 1.00000

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