Al3Te

Alexandria ALEX

Alex-ID: agm006211908 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

Al3Te

Alex-ID

agm006211908

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

531.54

Å³

晶胞参数 a

7.1654

晶胞参数 b

7.1654

晶胞参数 c

11.9543

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Al3Te

6.00 · 25.0%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.3587

eV/atom

形成能

0.1665

eV/atom

校正后总能量

-82.2745

原始总能量

-82.2745

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1959

总磁矩

0.0000

μB

其他信息

原型 ID

AB3_41_spg194

分解产物

AlTe Al

计算时间

2023-11-06 05:14:39.282513

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: agm006211908).

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 agm006211908
data_agm006211908
_cell_length_a     7.16537
_cell_length_b     7.16537
_cell_length_c     11.95431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       531.53626
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.33333 0.66667 0.65162 1.00000
  Te4 Te 0.33333 0.66667 0.34838 1.00000
  Te5 Te 0.66667 0.33333 0.15162 1.00000
  Te6 Te 0.66667 0.33333 0.84838 1.00000
  Al1 Al 0.46513 0.53487 0.00000 1.00000
  Al2 Al 0.46513 0.93025 0.00000 1.00000
  Al3 Al 0.06975 0.53487 0.00000 1.00000
  Al4 Al 0.53487 0.46513 0.50000 1.00000
  Al5 Al 0.53487 0.06975 0.50000 1.00000
  Al6 Al 0.93025 0.46513 0.50000 1.00000
  Al7 Al 0.16595 0.83405 0.17379 1.00000
  Al8 Al 0.16595 0.33190 0.17379 1.00000
  Al9 Al 0.66810 0.83405 0.17379 1.00000
  Al10 Al 0.16595 0.83405 0.82621 1.00000
  Al11 Al 0.16595 0.33190 0.82621 1.00000
  Al12 Al 0.66810 0.83405 0.82621 1.00000
  Al13 Al 0.83405 0.16595 0.32621 1.00000
  Al14 Al 0.83405 0.66810 0.32621 1.00000
  Al15 Al 0.33190 0.16595 0.32621 1.00000
  Al16 Al 0.83405 0.16595 0.67379 1.00000
  Al17 Al 0.83405 0.66810 0.67379 1.00000
  Al18 Al 0.33190 0.16595 0.67379 1.00000

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