ZnH16C6S2(N2Cl)2

Alexandria ALEX

Alex-ID: agm006231012 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnH16C6S2(N2Cl)2

Alex-ID

agm006231012

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

775.16

Å³

晶胞参数 a

8.2207

晶胞参数 b

8.2207

晶胞参数 c

12.9206

α 角

74.32

β 角

74.32

γ 角

70.14

组成

元素组成（原子分数）

组成信息

化学式

ZnH16C6S2(N2Cl)2

2.00 · 3.2%

32.00 · 51.6%

12.00 · 19.4%

4.00 · 6.5%

8.00 · 12.9%

4.00 · 6.5%

能量与稳定性

凸包上方能量

0.1358

eV/atom

形成能

-0.4882

eV/atom

校正后总能量

-332.3261

原始总能量

-329.6722

电子结构

间接带隙

4.2542

直接带隙

4.2609

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E6F16_1_spg15

分解产物

H8SN2 H4NCl ZnS C

计算时间

2024-09-25 12:59:12.808037

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: agm006231012).

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 agm006231012
data_agm006231012
_cell_length_a     8.22066
_cell_length_b     8.22066
_cell_length_c     12.92056
_cell_angle_alpha  74.31737
_cell_angle_beta   74.31737
_cell_angle_gamma  70.14308
_cell_volume       775.16190
_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
  Zn1 Zn 0.83193 0.16807 0.25000 1.00000
  Zn2 Zn 0.16807 0.83193 0.75000 1.00000
  H1 H 0.15490 0.36803 0.84267 1.00000
  H2 H 0.63197 0.84510 0.65733 1.00000
  H3 H 0.84510 0.63197 0.15733 1.00000
  H4 H 0.36803 0.15490 0.34267 1.00000
  H5 H 0.78981 0.26876 0.03467 1.00000
  H6 H 0.73124 0.21019 0.46533 1.00000
  H7 H 0.21019 0.73124 0.96533 1.00000
  H8 H 0.26876 0.78981 0.53467 1.00000
  H9 H 0.37843 0.23649 0.00700 1.00000
  H10 H 0.76351 0.62157 0.49300 1.00000
  H11 H 0.62157 0.76351 0.99300 1.00000
  H12 H 0.23649 0.37843 0.50700 1.00000
  H13 H 0.43424 0.10029 0.90836 1.00000
  H14 H 0.89971 0.56576 0.59164 1.00000
  H15 H 0.56576 0.89971 0.09164 1.00000
  H16 H 0.10029 0.43424 0.40836 1.00000
  H17 H 0.43024 0.32738 0.86385 1.00000
  H18 H 0.67262 0.56976 0.63615 1.00000
  H19 H 0.56976 0.67262 0.13615 1.00000
  H20 H 0.32738 0.43024 0.36385 1.00000
  H21 H 0.87882 0.53565 0.84822 1.00000
  H22 H 0.46435 0.12118 0.65178 1.00000
  H23 H 0.12118 0.46435 0.15178 1.00000
  H24 H 0.53565 0.87882 0.34822 1.00000
  H25 H 0.90519 0.33818 0.80375 1.00000
  H26 H 0.66182 0.09481 0.69625 1.00000
  H27 H 0.09481 0.66182 0.19625 1.00000
  H28 H 0.33818 0.90519 0.30375 1.00000
  H29 H 0.69790 0.44756 0.87911 1.00000
  H30 H 0.55244 0.30210 0.62089 1.00000
  H31 H 0.30210 0.55244 0.12089 1.00000
  H32 H 0.44756 0.69790 0.37911 1.00000
  C1 C 0.05094 0.24697 0.99441 1.00000
  C2 C 0.75303 0.94906 0.50559 1.00000
  C3 C 0.94906 0.75303 0.00559 1.00000
  C4 C 0.24697 0.05094 0.49441 1.00000
  C5 C 0.36691 0.23409 0.92480 1.00000
  C6 C 0.76591 0.63309 0.57520 1.00000
  C7 C 0.63309 0.76591 0.07520 1.00000
  C8 C 0.23409 0.36691 0.42480 1.00000
  C9 C 0.84120 0.41233 0.87060 1.00000
  C10 C 0.58767 0.15880 0.62940 1.00000
  C11 C 0.15880 0.58767 0.12940 1.00000
  C12 C 0.41233 0.84120 0.37060 1.00000
  S1 S 0.09583 0.11596 0.11887 1.00000
  S2 S 0.88404 0.90417 0.38113 1.00000
  S3 S 0.90417 0.88404 0.88113 1.00000
  S4 S 0.11596 0.09583 0.61887 1.00000
  N1 N 0.18273 0.28896 0.91570 1.00000
  N2 N 0.71104 0.81727 0.58430 1.00000
  N3 N 0.81727 0.71104 0.08430 1.00000
  N4 N 0.28896 0.18273 0.41570 1.00000
  N5 N 0.88707 0.30748 0.97434 1.00000
  N6 N 0.69252 0.11293 0.52566 1.00000
  N7 N 0.11293 0.69252 0.02566 1.00000
  N8 N 0.30748 0.88707 0.47434 1.00000
  Cl1 Cl 0.58423 0.21402 0.18076 1.00000
  Cl2 Cl 0.78598 0.41577 0.31924 1.00000
  Cl3 Cl 0.41577 0.78598 0.81924 1.00000
  Cl4 Cl 0.21402 0.58423 0.68076 1.00000

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