TeC2(NO2)4

Alexandria ALEX

Alex-ID: agm005236256 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

TeC2(NO2)4

Alex-ID

agm005236256

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

500.64

Å³

晶胞参数 a

8.8171

晶胞参数 b

8.8171

晶胞参数 c

11.4958

α 角

53.84

β 角

53.84

γ 角

47.05

组成

元素组成（原子分数）

组成信息

化学式

TeC2(NO2)4

2.00 · 6.7%

4.00 · 13.3%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

1.3019

eV/atom

形成能

0.1192

eV/atom

校正后总能量

-182.5549

原始总能量

-171.3182

电子结构

间接带隙

0.4587

直接带隙

0.5094

费米能级态密度

-0.6030

总磁矩

12.0851

μB

其他信息

原型 ID

AB2C4D8_146_spg15

分解产物

TeO2 N2O CO2

计算时间

2023-05-14 09:00:25.380188

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: agm005236256).

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 agm005236256
data_agm005236256
_cell_length_a     8.81711
_cell_length_b     8.81711
_cell_length_c     11.49578
_cell_angle_alpha  53.83592
_cell_angle_beta   53.83592
_cell_angle_gamma  47.04755
_cell_volume       500.64381
_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 0.67232 0.32768 0.25000 1.00000
  Te2 Te 0.32768 0.67232 0.75000 1.00000
  C1 C 0.16488 0.13162 0.95975 1.00000
  C2 C 0.86838 0.83512 0.54025 1.00000
  C3 C 0.83512 0.86838 0.04025 1.00000
  C4 C 0.13162 0.16488 0.45975 1.00000
  N1 N 0.35283 0.95492 0.92159 1.00000
  N2 N 0.04508 0.64717 0.57841 1.00000
  N3 N 0.64717 0.04508 0.07841 1.00000
  N4 N 0.95492 0.35283 0.42159 1.00000
  N5 N 0.99948 0.31322 0.92024 1.00000
  N6 N 0.68678 0.00052 0.57976 1.00000
  N7 N 0.00052 0.68678 0.07976 1.00000
  N8 N 0.31322 0.99948 0.42024 1.00000
  O1 O 0.83457 0.45361 0.98994 1.00000
  O2 O 0.54639 0.16543 0.51006 1.00000
  O3 O 0.16543 0.54639 0.01006 1.00000
  O4 O 0.45361 0.83457 0.48994 1.00000
  O5 O 0.92548 0.22237 0.27708 1.00000
  O6 O 0.77763 0.07452 0.22292 1.00000
  O7 O 0.07452 0.77763 0.72292 1.00000
  O8 O 0.22237 0.92548 0.77708 1.00000
  O9 O 0.58785 0.58233 0.26056 1.00000
  O10 O 0.41767 0.41215 0.23944 1.00000
  O11 O 0.41215 0.41767 0.73944 1.00000
  O12 O 0.58233 0.58785 0.76056 1.00000
  O13 O 0.29005 0.02459 0.04583 1.00000
  O14 O 0.97541 0.70995 0.45417 1.00000
  O15 O 0.70995 0.97541 0.95417 1.00000
  O16 O 0.02459 0.29005 0.54583 1.00000

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