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Sc5CuTe8

Alexandria ALEX

Alex-ID: agm006117764 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Sc5CuTe8
Alex-ID
agm006117764
元素数
3
位点数
14
空间群
F-43m (#216)
晶系
cubic
体积
433.72
ų
晶胞参数 a
8.4965
Å
晶胞参数 b
8.4965
Å
晶胞参数 c
8.4965
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc5CuTe8
Sc
5.00 · 35.7%
Cu
1.00 · 7.1%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0625
eV/atom
形成能
-1.0384
eV/atom
校正后总能量
-75.4892
eV
原始总能量
-75.4892
eV

电子结构

间接带隙
0.4694
eV
直接带隙
0.4694
eV
费米能级态密度
-0.0777
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_44_spg216

分解产物

CuTe Sc2Te3 Cu

计算时间

2023-08-11 06:35:03.723155

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: agm006117764).

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 agm006117764
data_agm006117764
_cell_length_a     8.49651
_cell_length_b     8.49651
_cell_length_c     8.49651
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       433.71730
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.61817 0.61817 0.14548 1.00000
  Sc3 Sc 0.61817 0.61817 0.61817 1.00000
  Sc4 Sc 0.14548 0.61817 0.61817 1.00000
  Sc5 Sc 0.61817 0.14548 0.61817 1.00000
  Cu1 Cu 0.25000 0.25000 0.25000 1.00000
  Te1 Te 0.37651 0.87046 0.37651 1.00000
  Te2 Te 0.87046 0.37651 0.37651 1.00000
  Te3 Te 0.37651 0.37651 0.37651 1.00000
  Te4 Te 0.37651 0.37651 0.87046 1.00000
  Te5 Te 0.86620 0.86620 0.40139 1.00000
  Te6 Te 0.40139 0.86620 0.86620 1.00000
  Te7 Te 0.86620 0.86620 0.86620 1.00000
  Te8 Te 0.86620 0.40139 0.86620 1.00000
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