Te16Au15

Alexandria ALEX

Alex-ID: agm007754592 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Te16Au15

Alex-ID

agm007754592

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

878.24

Å³

晶胞参数 a

8.4553

晶胞参数 b

8.9893

晶胞参数 c

12.6226

α 角

99.99

β 角

80.93

γ 角

110.84

组成

元素组成（原子分数）

组成信息

化学式

Te16Au15

16.00 · 51.6%

15.00 · 48.4%

能量与稳定性

凸包上方能量

0.0095

eV/atom

形成能

-0.0904

eV/atom

校正后总能量

-102.2287

原始总能量

-102.2287

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.6212

总磁矩

0.0000

μB

其他信息

原型 ID

A15B16_11_spg2

分解产物

Te2Au TeAu

计算时间

2025-02-06 19:29:05

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: agm007754592).

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 agm007754592
data_agm007754592
_cell_length_a     8.45525
_cell_length_b     8.98927
_cell_length_c     12.62265
_cell_angle_alpha  99.98892
_cell_angle_beta   80.93411
_cell_angle_gamma  110.84008
_cell_volume       878.24328
_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 0.70573 0.28411 0.46423 1.00000
  Te2 Te 0.69016 0.03635 0.71496 1.00000
  Te3 Te 0.69233 0.78348 0.96378 1.00000
  Te4 Te 0.69371 0.53260 0.21398 1.00000
  Te5 Te 0.30984 0.96365 0.28504 1.00000
  Te6 Te 0.29427 0.71589 0.53577 1.00000
  Te7 Te 0.30629 0.46740 0.78602 1.00000
  Te8 Te 0.30767 0.21652 0.03622 1.00000
  Te9 Te 0.19259 0.03099 0.71743 1.00000
  Te10 Te 0.19078 0.78263 0.96870 1.00000
  Te11 Te 0.19125 0.53110 0.22098 1.00000
  Te12 Te 0.19708 0.27559 0.47026 1.00000
  Te13 Te 0.80922 0.21737 0.03130 1.00000
  Te14 Te 0.80741 0.96901 0.28257 1.00000
  Te15 Te 0.80292 0.72441 0.52974 1.00000
  Te16 Te 0.80875 0.46890 0.77902 1.00000
  Au1 Au 0.73896 0.99608 0.49829 1.00000
  Au2 Au 0.74806 0.75146 0.74655 1.00000
  Au3 Au 0.75199 0.50059 0.99648 1.00000
  Au4 Au 0.75261 0.25139 0.24867 1.00000
  Au5 Au 0.25194 0.24854 0.25345 1.00000
  Au6 Au 0.26104 0.00392 0.50171 1.00000
  Au7 Au 0.24739 0.74861 0.75133 1.00000
  Au8 Au 0.24801 0.49941 0.00352 1.00000
  Au9 Au 0.50000 0.50000 0.50000 1.00000
  Au10 Au 0.49921 0.25193 0.75092 1.00000
  Au11 Au 0.50000 0.00000 0.00000 1.00000
  Au12 Au 0.50079 0.74807 0.24908 1.00000
  Au13 Au 0.99939 0.25027 0.74931 1.00000
  Au14 Au 0.00000 0.00000 0.00000 1.00000
  Au15 Au 0.00061 0.74973 0.25069 1.00000

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