TeS3N2

Alexandria ALEX

Alex-ID: agm005287501 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

TeS3N2

Alex-ID

agm005287501

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

592.58

Å³

晶胞参数 a

8.1899

晶胞参数 b

9.1471

晶胞参数 c

7.9101

α 角

90.00

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

TeS3N2

4.00 · 16.7%

12.00 · 50.0%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.5720

eV/atom

形成能

0.1967

eV/atom

校正后总能量

-120.9948

原始总能量

-113.0333

电子结构

间接带隙

0.3076

直接带隙

0.3076

费米能级态密度

0.3516

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_4480_spg62

分解产物

Te(SN)2 Te3S13 SN

计算时间

2023-05-09 23:23:50.274657

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: agm005287501).

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 agm005287501
data_agm005287501
_cell_length_a     8.18995
_cell_length_b     9.14707
_cell_length_c     7.91008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.57615
_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 0.17672 0.81511 0.25000 1.00000
  Te2 Te 0.32328 0.31511 0.25000 1.00000
  Te3 Te 0.82328 0.18489 0.75000 1.00000
  Te4 Te 0.67672 0.68489 0.75000 1.00000
  S1 S 0.55118 0.09977 0.25000 1.00000
  S2 S 0.94882 0.59977 0.25000 1.00000
  S3 S 0.44882 0.90023 0.75000 1.00000
  S4 S 0.05118 0.40023 0.75000 1.00000
  S5 S 0.37604 0.50564 0.02278 1.00000
  S6 S 0.12396 0.00564 0.47722 1.00000
  S7 S 0.62396 0.49436 0.52278 1.00000
  S8 S 0.87604 0.99436 0.97722 1.00000
  S9 S 0.62396 0.49436 0.97722 1.00000
  S10 S 0.87604 0.99436 0.52278 1.00000
  S11 S 0.37604 0.50564 0.47722 1.00000
  S12 S 0.12396 0.00564 0.02278 1.00000
  N1 N 0.01952 0.67779 0.09028 1.00000
  N2 N 0.48048 0.17779 0.40972 1.00000
  N3 N 0.98048 0.32221 0.59028 1.00000
  N4 N 0.51952 0.82221 0.90972 1.00000
  N5 N 0.98048 0.32221 0.90972 1.00000
  N6 N 0.51952 0.82221 0.59028 1.00000
  N7 N 0.01952 0.67779 0.40972 1.00000
  N8 N 0.48048 0.17779 0.09028 1.00000

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