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CuTc

Alexandria ALEX

Alex-ID: agm004445358 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
CuTc
Alex-ID
agm004445358
元素数
2
位点数
32
空间群
Fddd (#70)
晶系
orthorhombic
体积
457.79
ų
晶胞参数 a
4.0767
Å
晶胞参数 b
15.1530
Å
晶胞参数 c
7.4107
Å
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
CuTc
Cu
16.00 · 50.0%
Tc
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.4489
eV/atom
形成能
0.4489
eV/atom
校正后总能量
-218.0488
eV
原始总能量
-218.0488
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.9240
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2174_spg70

分解产物

Tc Cu

计算时间

2022-05-30 03:36:14.124730

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: agm004445358).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004445358
data_agm004445358
_cell_length_a     4.07673
_cell_length_b     15.15300
_cell_length_c     7.41068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.79220
_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 0.00000 0.66423 1.00000
  Cu2 Cu 0.00000 0.00000 0.33577 1.00000
  Cu3 Cu 0.25000 0.75000 0.58577 1.00000
  Cu4 Cu 0.25000 0.75000 0.91423 1.00000
  Cu5 Cu 0.00000 0.50000 0.16423 1.00000
  Cu6 Cu 0.00000 0.50000 0.83577 1.00000
  Cu7 Cu 0.25000 0.25000 0.08577 1.00000
  Cu8 Cu 0.25000 0.25000 0.41423 1.00000
  Cu9 Cu 0.50000 0.00000 0.16423 1.00000
  Cu10 Cu 0.50000 0.00000 0.83577 1.00000
  Cu11 Cu 0.75000 0.75000 0.08577 1.00000
  Cu12 Cu 0.75000 0.75000 0.41423 1.00000
  Cu13 Cu 0.50000 0.50000 0.66423 1.00000
  Cu14 Cu 0.50000 0.50000 0.33577 1.00000
  Cu15 Cu 0.75000 0.25000 0.58577 1.00000
  Cu16 Cu 0.75000 0.25000 0.91423 1.00000
  Tc1 Tc 0.00000 0.08398 0.00000 1.00000
  Tc2 Tc 0.00000 0.91602 0.00000 1.00000
  Tc3 Tc 0.25000 0.66602 0.25000 1.00000
  Tc4 Tc 0.25000 0.83398 0.25000 1.00000
  Tc5 Tc 0.00000 0.58398 0.50000 1.00000
  Tc6 Tc 0.00000 0.41602 0.50000 1.00000
  Tc7 Tc 0.25000 0.16602 0.75000 1.00000
  Tc8 Tc 0.25000 0.33398 0.75000 1.00000
  Tc9 Tc 0.50000 0.08398 0.50000 1.00000
  Tc10 Tc 0.50000 0.91602 0.50000 1.00000
  Tc11 Tc 0.75000 0.66602 0.75000 1.00000
  Tc12 Tc 0.75000 0.83398 0.75000 1.00000
  Tc13 Tc 0.50000 0.58398 0.00000 1.00000
  Tc14 Tc 0.50000 0.41602 0.00000 1.00000
  Tc15 Tc 0.75000 0.16602 0.25000 1.00000
  Tc16 Tc 0.75000 0.33398 0.25000 1.00000
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