Te(H3Se)2

Alexandria ALEX

Alex-ID: agm071303045 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Te(H3Se)2

Alex-ID

agm071303045

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

625.99

Å³

晶胞参数 a

8.5544

晶胞参数 b

8.5544

晶胞参数 c

8.5544

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

Te(H3Se)2

4.00 · 11.1%

24.00 · 66.7%

8.00 · 22.2%

能量与稳定性

凸包上方能量

0.2721

eV/atom

形成能

0.1895

eV/atom

校正后总能量

-111.4231

原始总能量

-111.4231

电子结构

间接带隙

0.0159

直接带隙

0.0159

费米能级态密度

18.0204

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_5885_spg212

分解产物

H3Se Te

计算时间

2024-08-06 22:17:53.373329

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: agm071303045).

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 agm071303045
data_agm071303045
_cell_length_a     8.55437
_cell_length_b     8.55437
_cell_length_c     8.55437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       625.98613
_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 0.12500 0.12500 0.12500 1.00000
  Te2 Te 0.37500 0.87500 0.62500 1.00000
  Te3 Te 0.87500 0.62500 0.37500 1.00000
  Te4 Te 0.62500 0.37500 0.87500 1.00000
  H1 H 0.40776 0.34754 0.60896 1.00000
  H2 H 0.09224 0.65246 0.10896 1.00000
  H3 H 0.59224 0.84754 0.89104 1.00000
  H4 H 0.90776 0.15246 0.39104 1.00000
  H5 H 0.60896 0.40776 0.34754 1.00000
  H6 H 0.10896 0.09224 0.65246 1.00000
  H7 H 0.89104 0.59224 0.84754 1.00000
  H8 H 0.39104 0.90776 0.15246 1.00000
  H9 H 0.34754 0.60896 0.40776 1.00000
  H10 H 0.65246 0.10896 0.09224 1.00000
  H11 H 0.84754 0.89104 0.59224 1.00000
  H12 H 0.15246 0.39104 0.90776 1.00000
  H13 H 0.59754 0.15776 0.14104 1.00000
  H14 H 0.90246 0.84224 0.64104 1.00000
  H15 H 0.09754 0.34224 0.85896 1.00000
  H16 H 0.40246 0.65776 0.35896 1.00000
  H17 H 0.65776 0.35896 0.40246 1.00000
  H18 H 0.34224 0.85896 0.09754 1.00000
  H19 H 0.84224 0.64104 0.90246 1.00000
  H20 H 0.15776 0.14104 0.59754 1.00000
  H21 H 0.85896 0.09754 0.34224 1.00000
  H22 H 0.35896 0.40246 0.65776 1.00000
  H23 H 0.14104 0.59754 0.15776 1.00000
  H24 H 0.64104 0.90246 0.84224 1.00000
  Se1 Se 0.29840 0.29840 0.29840 1.00000
  Se2 Se 0.20160 0.70160 0.79840 1.00000
  Se3 Se 0.70160 0.79840 0.20160 1.00000
  Se4 Se 0.79840 0.20160 0.70160 1.00000
  Se5 Se 0.54840 0.04840 0.45160 1.00000
  Se6 Se 0.95160 0.95160 0.95160 1.00000
  Se7 Se 0.04840 0.45160 0.54840 1.00000
  Se8 Se 0.45160 0.54840 0.04840 1.00000

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