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Y2Te3

Alexandria ALEX

Alex-ID: agm002192514 · 空间群: C2/c (#15)

基础信息

化学式
Y2Te3
Alex-ID
agm002192514
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
353.80
ų
晶胞参数 a
7.5212
Å
晶胞参数 b
7.5703
Å
晶胞参数 c
7.5703
Å
α 角
119.41
°
β 角
99.73
°
γ 角
99.73
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Te3
Y
4.00 · 40.0%
Te
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0312
eV/atom
形成能
-1.4053
eV/atom
校正后总能量
-58.7548
eV
原始总能量
-58.7548
eV

电子结构

间接带隙
0.6898
eV
直接带隙
0.9300
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_33_spg15

分解产物

Y2Te3

计算时间

2018-06-10 10:52:20

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: agm002192514).

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 agm002192514
data_agm002192514
_cell_length_a     7.52115
_cell_length_b     7.57035
_cell_length_c     7.57035
_cell_angle_alpha  119.41016
_cell_angle_beta   99.72818
_cell_angle_gamma  99.72817
_cell_volume       353.79734
_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 1.00000 0.99747 0.00253 1.00000
  Y2 Y 0.50000 0.16918 0.83082 1.00000
  Y3 Y 0.50000 0.83158 0.16842 1.00000
  Y4 Y 1.00000 0.33508 0.66492 1.00000
  Te1 Te 0.24994 0.75441 0.75627 1.00000
  Te2 Te 0.25006 0.41226 0.07706 1.00000
  Te3 Te 0.75006 0.24373 0.24559 1.00000
  Te4 Te 0.25001 0.08336 0.41667 1.00000
  Te5 Te 0.74994 0.92294 0.58774 1.00000
  Te6 Te 0.74999 0.58333 0.91664 1.00000
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