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TeCN2

Alexandria ALEX

Alex-ID: agm005498772 · 空间群: P2_1/m (#11)

基础信息

化学式
TeCN2
Alex-ID
agm005498772
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
140.12
ų
晶胞参数 a
4.1406
Å
晶胞参数 b
5.5520
Å
晶胞参数 c
6.5984
Å
α 角
67.48
°
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
TeCN2
Te
2.00 · 25.0%
C
2.00 · 25.0%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.4768
eV/atom
形成能
0.3713
eV/atom
校正后总能量
-53.5705
eV
原始总能量
-53.5705
eV

电子结构

间接带隙
0.2522
eV
直接带隙
0.2522
eV
费米能级态密度
0.0554
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7034_spg11

分解产物

C TeN2

计算时间

2023-03-18 16:41:36.633957

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: agm005498772).

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 agm005498772
data_agm005498772
_cell_length_a     4.14064
_cell_length_b     5.55198
_cell_length_c     6.59841
_cell_angle_alpha  67.47696
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.11915
_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 0.25000 0.20685 0.41105 1.00000
  Te2 Te 0.75000 0.79315 0.58895 1.00000
  C1 C 0.25000 0.30853 0.94889 1.00000
  C2 C 0.75000 0.69147 0.05111 1.00000
  N1 N 0.25000 0.46109 0.75875 1.00000
  N2 N 0.75000 0.53891 0.24125 1.00000
  N3 N 0.75000 0.87082 0.86294 1.00000
  N4 N 0.25000 0.12918 0.13706 1.00000
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