TeC2S2(N2Cl)2

Alexandria ALEX

Alex-ID: agm005258271 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

TeC2S2(N2Cl)2

Alex-ID

agm005258271

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

586.03

Å³

晶胞参数 a

8.6737

晶胞参数 b

8.6737

晶胞参数 c

11.4159

α 角

64.65

β 角

64.65

γ 角

50.80

组成

元素组成（原子分数）

组成信息

化学式

TeC2S2(N2Cl)2

2.00 · 9.1%

4.00 · 18.2%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.8964

eV/atom

形成能

0.4877

eV/atom

校正后总能量

-117.5947

原始总能量

-114.9408

电子结构

间接带隙

0.3191

直接带隙

0.3847

费米能级态密度

1.2318

总磁矩

8.0272

μB

其他信息

原型 ID

AB2C2D2E4_33_spg15

分解产物

TeN4 SN TeCl4 C

计算时间

2023-05-09 03:32:11.547767

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: agm005258271).

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 agm005258271
data_agm005258271
_cell_length_a     8.67372
_cell_length_b     8.67372
_cell_length_c     11.41589
_cell_angle_alpha  64.64540
_cell_angle_beta   64.64540
_cell_angle_gamma  50.79922
_cell_volume       586.02636
_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
  Te1 Te 0.79161 0.20839 0.25000 1.00000
  Te2 Te 0.20839 0.79161 0.75000 1.00000
  C1 C 0.71095 0.47776 0.02645 1.00000
  C2 C 0.52224 0.28905 0.47355 1.00000
  C3 C 0.28905 0.52224 0.97355 1.00000
  C4 C 0.47776 0.71095 0.52645 1.00000
  S1 S 0.66981 0.58836 0.14411 1.00000
  S2 S 0.41164 0.33019 0.35589 1.00000
  S3 S 0.33019 0.41164 0.85589 1.00000
  S4 S 0.58836 0.66981 0.64411 1.00000
  N1 N 0.66759 0.59563 0.90750 1.00000
  N2 N 0.40437 0.33241 0.59250 1.00000
  N3 N 0.33241 0.40437 0.09250 1.00000
  N4 N 0.59563 0.66759 0.40750 1.00000
  N5 N 0.77971 0.28036 0.05418 1.00000
  N6 N 0.71964 0.22029 0.44582 1.00000
  N7 N 0.22029 0.71964 0.94582 1.00000
  N8 N 0.28036 0.77971 0.55418 1.00000
  Cl1 Cl 0.13208 0.10931 0.20716 1.00000
  Cl2 Cl 0.89069 0.86792 0.29284 1.00000
  Cl3 Cl 0.86792 0.89069 0.79284 1.00000
  Cl4 Cl 0.10931 0.13208 0.70716 1.00000

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