CuTe

Alexandria ALEX

Alex-ID: agm004445372 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

CuTe

Alex-ID

agm004445372

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

288.63

Å³

晶胞参数 a

3.9703

晶胞参数 b

5.8880

晶胞参数 c

12.3467

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

CuTe

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0677

eV/atom

形成能

0.0267

eV/atom

校正后总能量

-43.4887

原始总能量

-43.4887

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.1767

总磁矩

0.0000

μB

其他信息

原型 ID

AB_2314_spg59

分解产物

CuTe

计算时间

2022-05-30 03:07:08.078475

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: agm004445372).

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 agm004445372
data_agm004445372
_cell_length_a     3.97030
_cell_length_b     5.88800
_cell_length_c     12.34670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.63037
_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
  Cu1 Cu 0.00000 0.02295 0.67893 1.00000
  Cu2 Cu 0.50000 0.97705 0.82107 1.00000
  Cu3 Cu 0.50000 0.97705 0.17893 1.00000
  Cu4 Cu 0.00000 0.02295 0.32107 1.00000
  Cu5 Cu 0.00000 0.47087 0.00000 1.00000
  Cu6 Cu 0.50000 0.52913 0.50000 1.00000
  Te1 Te 0.00000 0.69382 0.82183 1.00000
  Te2 Te 0.50000 0.30618 0.67817 1.00000
  Te3 Te 0.50000 0.30618 0.32183 1.00000
  Te4 Te 0.00000 0.69382 0.17817 1.00000
  Te5 Te 0.00000 0.80178 0.50000 1.00000
  Te6 Te 0.50000 0.19822 0.00000 1.00000

获取直接链接