CdH12C2S2(N4Cl)2

Alexandria ALEX

Alex-ID: agm005266645 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CdH12C2S2(N4Cl)2

Alex-ID

agm005266645

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

639.51

Å³

晶胞参数 a

6.1151

晶胞参数 b

8.7759

晶胞参数 c

13.9571

α 角

58.63

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

CdH12C2S2(N4Cl)2

2.00 · 3.7%

24.00 · 44.4%

4.00 · 7.4%

16.00 · 29.6%

4.00 · 7.4%

能量与稳定性

凸包上方能量

0.1876

eV/atom

形成能

-0.4531

eV/atom

校正后总能量

-289.7300

原始总能量

-287.0762

电子结构

间接带隙

4.0150

直接带隙

4.0403

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E8F12_4_spg14

分解产物

H7N2Cl H4NCl CdSN H7C3N6Cl SN

计算时间

2023-05-30 06:23:31.340273

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: agm005266645).

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 agm005266645
data_agm005266645
_cell_length_a     6.11515
_cell_length_b     8.77586
_cell_length_c     13.95708
_cell_angle_alpha  58.62672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.50548
_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
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.59619 0.57631 0.08145 1.00000
  H2 H 0.90381 0.57631 0.58145 1.00000
  H3 H 0.40381 0.42369 0.91855 1.00000
  H4 H 0.09619 0.42369 0.41855 1.00000
  H5 H 0.79571 0.61886 0.14447 1.00000
  H6 H 0.70429 0.61886 0.64447 1.00000
  H7 H 0.20429 0.38114 0.85553 1.00000
  H8 H 0.29571 0.38114 0.35553 1.00000
  H9 H 0.59741 0.88583 0.99692 1.00000
  H10 H 0.90259 0.88583 0.49692 1.00000
  H11 H 0.40259 0.11417 0.00308 1.00000
  H12 H 0.09741 0.11417 0.50308 1.00000
  H13 H 0.96540 0.16910 0.79131 1.00000
  H14 H 0.53460 0.16910 0.29131 1.00000
  H15 H 0.03460 0.83090 0.20869 1.00000
  H16 H 0.46540 0.83090 0.70869 1.00000
  H17 H 0.68862 0.28558 0.85447 1.00000
  H18 H 0.81138 0.28558 0.35447 1.00000
  H19 H 0.31138 0.71442 0.14553 1.00000
  H20 H 0.18862 0.71442 0.64553 1.00000
  H21 H 0.55937 0.19704 0.78941 1.00000
  H22 H 0.94063 0.19704 0.28941 1.00000
  H23 H 0.44063 0.80296 0.21059 1.00000
  H24 H 0.05937 0.80296 0.71059 1.00000
  C1 C 0.88564 0.91514 0.91572 1.00000
  C2 C 0.61436 0.91514 0.41572 1.00000
  C3 C 0.11436 0.08486 0.08428 1.00000
  C4 C 0.38564 0.08486 0.58428 1.00000
  S1 S 0.12532 0.83093 0.89923 1.00000
  S2 S 0.37468 0.83093 0.39923 1.00000
  S3 S 0.87468 0.16907 0.10077 1.00000
  S4 S 0.62532 0.16907 0.60077 1.00000
  N1 N 0.85239 0.09224 0.85219 1.00000
  N2 N 0.64761 0.09224 0.35219 1.00000
  N3 N 0.14761 0.90776 0.14781 1.00000
  N4 N 0.35239 0.90776 0.64781 1.00000
  N5 N 0.65359 0.16799 0.85807 1.00000
  N6 N 0.84641 0.16799 0.35807 1.00000
  N7 N 0.34641 0.83201 0.14193 1.00000
  N8 N 0.15359 0.83201 0.64193 1.00000
  N9 N 0.74836 0.63569 0.06825 1.00000
  N10 N 0.75164 0.63569 0.56825 1.00000
  N11 N 0.25164 0.36431 0.93175 1.00000
  N12 N 0.24836 0.36431 0.43175 1.00000
  N13 N 0.72605 0.81828 0.98858 1.00000
  N14 N 0.77395 0.81828 0.48858 1.00000
  N15 N 0.27395 0.18172 0.01142 1.00000
  N16 N 0.22605 0.18172 0.51142 1.00000
  Cl1 Cl 0.29997 0.41040 0.17665 1.00000
  Cl2 Cl 0.20003 0.41040 0.67665 1.00000
  Cl3 Cl 0.70003 0.58960 0.82335 1.00000
  Cl4 Cl 0.79997 0.58960 0.32335 1.00000

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