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TeN2Cl3

Alexandria ALEX

Alex-ID: agm005696176 · 空间群: C2/m (#12)

基础信息

化学式
TeN2Cl3
Alex-ID
agm005696176
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
412.54
ų
晶胞参数 a
5.2837
Å
晶胞参数 b
8.6483
Å
晶胞参数 c
9.4144
Å
α 角
92.07
°
β 角
73.67
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
TeN2Cl3
Te
2.00 · 16.7%
N
4.00 · 33.3%
Cl
6.00 · 50.0%

能量与稳定性

凸包上方能量
1.7195
eV/atom
形成能
1.0143
eV/atom
校正后总能量
-33.4450
eV
原始总能量
-33.4450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
3.5201
总磁矩
11.9211
μB

其他信息

原型 ID

AB2C3_2718_spg12

分解产物

N2Cl TeN4 TeCl4

计算时间

2023-08-29 20:33:32.978076

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: agm005696176).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005696176
data_agm005696176
_cell_length_a     5.28371
_cell_length_b     8.64831
_cell_length_c     9.41445
_cell_angle_alpha  92.07185
_cell_angle_beta   73.66747
_cell_angle_gamma  89.99406
_cell_volume       412.54054
_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 0.00034 0.74945 0.99936 1.00000
  Te2 Te 0.00023 0.24942 0.99927 1.00000
  N1 N 0.69767 0.63894 0.60521 1.00000
  N2 N 0.69469 0.13049 0.61123 1.00000
  N3 N 0.30273 0.86366 0.39334 1.00000
  N4 N 0.30328 0.36968 0.39297 1.00000
  Cl1 Cl 0.49881 0.25125 0.00192 1.00000
  Cl2 Cl 0.50098 0.74931 0.99941 1.00000
  Cl3 Cl 0.11199 0.90732 0.77603 1.00000
  Cl4 Cl 0.88834 0.59183 0.22270 1.00000
  Cl5 Cl 0.08460 0.48182 0.83161 1.00000
  Cl6 Cl 0.91635 0.01682 0.16695 1.00000
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