YTh2Se3

Alexandria ALEX

Alex-ID: agm032189034 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

YTh2Se3

Alex-ID

agm032189034

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

613.31

Å³

晶胞参数 a

13.5982

晶胞参数 b

12.9759

晶胞参数 c

7.2588

α 角

78.94

β 角

69.47

γ 角

31.59

组成

元素组成（原子分数）

组成信息

化学式

YTh2Se3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-1.6022

eV/atom

校正后总能量

-165.5704

原始总能量

-165.5704

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

17.7000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Y4ThSe5 YTh4Se5

计算时间

2025-04-15 09:37:18

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: agm032189034).

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 agm032189034
data_agm032189034
_cell_length_a     13.59822
_cell_length_b     12.97590
_cell_length_c     7.25876
_cell_angle_alpha  78.93562
_cell_angle_beta   69.47149
_cell_angle_gamma  31.59289
_cell_volume       613.31153
_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
  Y1 Y 0.91623 0.91623 0.08377 1.00000
  Y2 Y 0.33377 0.33377 0.16623 1.00000
  Y3 Y 0.16623 0.16623 0.33377 1.00000
  Y4 Y 0.08377 0.08377 0.91623 1.00000
  Th1 Th 0.99848 0.99848 0.50152 1.00000
  Th2 Th 0.41888 0.41888 0.58112 1.00000
  Th3 Th 0.83112 0.83112 0.66888 1.00000
  Th4 Th 0.25152 0.25152 0.74848 1.00000
  Th5 Th 0.74848 0.74848 0.25152 1.00000
  Th6 Th 0.66888 0.66888 0.83112 1.00000
  Th7 Th 0.58112 0.58112 0.41888 1.00000
  Th8 Th 0.50152 0.50152 0.99848 1.00000
  Se1 Se 0.66395 0.16540 0.84561 1.00000
  Se2 Se 0.16540 0.66395 0.32504 1.00000
  Se3 Se 0.58605 0.08460 0.40439 1.00000
  Se4 Se 0.08460 0.58605 0.92496 1.00000
  Se5 Se 0.48586 0.01414 0.01414 1.00000
  Se6 Se 0.01414 0.48586 0.48586 1.00000
  Se7 Se 0.92496 0.40439 0.08460 1.00000
  Se8 Se 0.40439 0.92496 0.58605 1.00000
  Se9 Se 0.32504 0.84561 0.16540 1.00000
  Se10 Se 0.84561 0.32504 0.66395 1.00000
  Se11 Se 0.76414 0.23586 0.23586 1.00000
  Se12 Se 0.23586 0.76414 0.76414 1.00000

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