TeS3N2

Alexandria ALEX

Alex-ID: agm005263980 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

TeS3N2

Alex-ID

agm005263980

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

570.60

Å³

晶胞参数 a

7.6660

晶胞参数 b

8.5932

晶胞参数 c

8.6618

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

0.5030

eV/atom

形成能

0.1277

eV/atom

校正后总能量

-122.6518

原始总能量

-114.6902

电子结构

间接带隙

0.3628

直接带隙

0.5516

费米能级态密度

1.4396

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_4479_spg62

分解产物

Te(SN)2 Te3S13 SN

计算时间

2023-05-09 22:50:49.960795

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: agm005263980).

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 agm005263980
data_agm005263980
_cell_length_a     7.66604
_cell_length_b     8.59318
_cell_length_c     8.66178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.60086
_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 0.56182 0.25000 0.26802 1.00000
  Te2 Te 0.06182 0.25000 0.23198 1.00000
  Te3 Te 0.43818 0.75000 0.73198 1.00000
  Te4 Te 0.93818 0.75000 0.76802 1.00000
  S1 S 0.22363 0.25000 0.86877 1.00000
  S2 S 0.72363 0.25000 0.63123 1.00000
  S3 S 0.77637 0.75000 0.13123 1.00000
  S4 S 0.27637 0.75000 0.36877 1.00000
  S5 S 0.30833 0.06192 0.38121 1.00000
  S6 S 0.80833 0.43808 0.11879 1.00000
  S7 S 0.69167 0.56192 0.61879 1.00000
  S8 S 0.19167 0.93808 0.88121 1.00000
  S9 S 0.69167 0.93808 0.61879 1.00000
  S10 S 0.19167 0.56192 0.88121 1.00000
  S11 S 0.30833 0.43808 0.38121 1.00000
  S12 S 0.80833 0.06192 0.11879 1.00000
  N1 N 0.62818 0.10336 0.70711 1.00000
  N2 N 0.12818 0.39664 0.79289 1.00000
  N3 N 0.37182 0.60336 0.29289 1.00000
  N4 N 0.87182 0.89664 0.20711 1.00000
  N5 N 0.37182 0.89664 0.29289 1.00000
  N6 N 0.87182 0.60336 0.20711 1.00000
  N7 N 0.62818 0.39664 0.70711 1.00000
  N8 N 0.12818 0.10336 0.79289 1.00000

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