Y(TlTe2)3

Alexandria ALEX

Alex-ID: agm071246812 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Y(TlTe2)3

Alex-ID

agm071246812

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,529.93

Å³

晶胞参数 a

13.6260

晶胞参数 b

13.6260

晶胞参数 c

13.6260

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

Y(TlTe2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1421

eV/atom

形成能

-0.3815

eV/atom

校正后总能量

-144.9089

原始总能量

-144.9089

电子结构

间接带隙

1.0732

直接带隙

1.1725

费米能级态密度

-0.0530

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_2645_spg212

分解产物

Tl2Te3 YTlTe2 Te

计算时间

2024-08-07 10:46:38.867893

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: agm071246812).

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 agm071246812
data_agm071246812
_cell_length_a     13.62604
_cell_length_b     13.62604
_cell_length_c     13.62604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2529.93236
_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 0.62500 0.62500 0.62500 1.00000
  Y2 Y 0.87500 0.37500 0.12500 1.00000
  Y3 Y 0.37500 0.12500 0.87500 1.00000
  Y4 Y 0.12500 0.87500 0.37500 1.00000
  Tl1 Tl 0.62500 0.26438 0.98562 1.00000
  Tl2 Tl 0.87500 0.73562 0.48562 1.00000
  Tl3 Tl 0.37500 0.76438 0.51438 1.00000
  Tl4 Tl 0.12500 0.23562 0.01438 1.00000
  Tl5 Tl 0.98562 0.62500 0.26438 1.00000
  Tl6 Tl 0.48562 0.87500 0.73562 1.00000
  Tl7 Tl 0.51438 0.37500 0.76438 1.00000
  Tl8 Tl 0.01438 0.12500 0.23562 1.00000
  Tl9 Tl 0.26438 0.98562 0.62500 1.00000
  Tl10 Tl 0.73562 0.48562 0.87500 1.00000
  Tl11 Tl 0.76438 0.51438 0.37500 1.00000
  Tl12 Tl 0.23562 0.01438 0.12500 1.00000
  Te1 Te 0.33511 0.94906 0.34016 1.00000
  Te2 Te 0.16489 0.05094 0.84016 1.00000
  Te3 Te 0.66489 0.44906 0.15984 1.00000
  Te4 Te 0.83511 0.55094 0.65984 1.00000
  Te5 Te 0.34016 0.33511 0.94906 1.00000
  Te6 Te 0.84016 0.16489 0.05094 1.00000
  Te7 Te 0.15984 0.66489 0.44906 1.00000
  Te8 Te 0.65984 0.83511 0.55094 1.00000
  Te9 Te 0.94906 0.34016 0.33511 1.00000
  Te10 Te 0.05094 0.84016 0.16489 1.00000
  Te11 Te 0.44906 0.15984 0.66489 1.00000
  Te12 Te 0.55094 0.65984 0.83511 1.00000
  Te13 Te 0.19906 0.08511 0.40984 1.00000
  Te14 Te 0.30094 0.91489 0.90984 1.00000
  Te15 Te 0.69906 0.41489 0.59016 1.00000
  Te16 Te 0.80094 0.58511 0.09016 1.00000
  Te17 Te 0.58511 0.09016 0.80094 1.00000
  Te18 Te 0.41489 0.59016 0.69906 1.00000
  Te19 Te 0.91489 0.90984 0.30094 1.00000
  Te20 Te 0.08511 0.40984 0.19906 1.00000
  Te21 Te 0.59016 0.69906 0.41489 1.00000
  Te22 Te 0.09016 0.80094 0.58511 1.00000
  Te23 Te 0.40984 0.19906 0.08511 1.00000
  Te24 Te 0.90984 0.30094 0.91489 1.00000

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