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Co6Te8Pd

Alexandria ALEX

Alex-ID: agm072935549 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Co6Te8Pd
Alex-ID
agm072935549
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
308.85
ų
晶胞参数 a
6.7636
Å
晶胞参数 b
6.7636
Å
晶胞参数 c
6.7636
Å
α 角
91.98
°
β 角
91.98
°
γ 角
91.98
°

组成

元素组成（原子分数）
组成信息
化学式
Co6Te8Pd
Co
6.00 · 40.0%
Te
8.00 · 53.3%
Pd
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1671
eV/atom
形成能
-0.0291
eV/atom
校正后总能量
-73.5050
eV
原始总能量
-73.5050
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
13.4949
总磁矩
5.8360
μB

其他信息

原型 ID

AB6C8_61_spg2

分解产物

Co2Te4Pd CoTe2 Co

计算时间

2024-10-05 19:22:57.831514

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: agm072935549).

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 agm072935549
data_agm072935549
_cell_length_a     6.76365
_cell_length_b     6.76365
_cell_length_c     6.76365
_cell_angle_alpha  91.97565
_cell_angle_beta   91.97565
_cell_angle_gamma  91.97565
_cell_volume       308.85112
_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
  Co1 Co 0.76155 0.58796 0.44262 1.00000
  Co2 Co 0.58796 0.44262 0.76155 1.00000
  Co3 Co 0.44262 0.76155 0.58796 1.00000
  Co4 Co 0.23845 0.41204 0.55738 1.00000
  Co5 Co 0.41204 0.55738 0.23845 1.00000
  Co6 Co 0.55738 0.23845 0.41204 1.00000
  Te1 Te 0.77131 0.77131 0.77131 1.00000
  Te2 Te 0.22869 0.22869 0.22869 1.00000
  Te3 Te 0.26400 0.61988 0.88405 1.00000
  Te4 Te 0.61988 0.88405 0.26400 1.00000
  Te5 Te 0.88405 0.26400 0.61988 1.00000
  Te6 Te 0.73600 0.38012 0.11595 1.00000
  Te7 Te 0.38012 0.11595 0.73600 1.00000
  Te8 Te 0.11595 0.73600 0.38012 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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