Y4CuTe8

Alexandria ALEX

Alex-ID: agm005263203 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

Y4CuTe8

Alex-ID

agm005263203

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

773.35

Å³

晶胞参数 a

6.1955

晶胞参数 b

11.1634

晶胞参数 c

15.2558

α 角

47.13

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

Y4CuTe8

8.00 · 30.8%

2.00 · 7.7%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0303

eV/atom

形成能

-1.0870

eV/atom

校正后总能量

-138.5530

原始总能量

-138.5530

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.7004

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_48_spg7

分解产物

YTe3 CuTe Y2Te3

计算时间

2023-05-10 13:20:18.073162

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: agm005263203).

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 agm005263203
data_agm005263203
_cell_length_a     6.19545
_cell_length_b     11.16344
_cell_length_c     15.25576
_cell_angle_alpha  47.13417
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       773.35371
_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 0.99796 0.93794 0.65139 1.00000
  Y2 Y 0.00204 0.93794 0.15139 1.00000
  Y3 Y 0.99136 0.44583 0.15166 1.00000
  Y4 Y 0.00864 0.44583 0.65166 1.00000
  Y5 Y 0.48963 0.05871 0.85307 1.00000
  Y6 Y 0.50778 0.56286 0.33757 1.00000
  Y7 Y 0.51037 0.05871 0.35307 1.00000
  Y8 Y 0.49222 0.56286 0.83757 1.00000
  Cu1 Cu 0.32593 0.19644 0.60385 1.00000
  Cu2 Cu 0.67407 0.19644 0.10385 1.00000
  Te1 Te 0.75819 0.25329 0.40926 1.00000
  Te2 Te 0.74369 0.25345 0.90829 1.00000
  Te3 Te 0.00567 0.59721 0.39469 1.00000
  Te4 Te 0.99433 0.59721 0.89469 1.00000
  Te5 Te 0.00479 0.09319 0.75943 1.00000
  Te6 Te 0.99521 0.09319 0.25943 1.00000
  Te7 Te 0.25631 0.25345 0.40829 1.00000
  Te8 Te 0.25154 0.74758 0.08871 1.00000
  Te9 Te 0.24181 0.25329 0.90926 1.00000
  Te10 Te 0.24889 0.75379 0.58552 1.00000
  Te11 Te 0.49860 0.41189 0.09910 1.00000
  Te12 Te 0.51292 0.90616 0.74545 1.00000
  Te13 Te 0.50140 0.41189 0.59910 1.00000
  Te14 Te 0.48708 0.90616 0.24545 1.00000
  Te15 Te 0.75111 0.75379 0.08552 1.00000
  Te16 Te 0.74846 0.74758 0.58871 1.00000

获取直接链接