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CdCo2TeO6

Alexandria ALEX

Alex-ID: agm004987134 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
CdCo2TeO6
Alex-ID
agm004987134
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
116.31
ų
晶胞参数 a
5.6648
Å
晶胞参数 b
5.6648
Å
晶胞参数 c
5.6648
Å
α 角
55.89
°
β 角
55.89
°
γ 角
55.89
°

组成

元素组成（原子分数）
组成信息
化学式
CdCo2TeO6
Cd
1.00 · 10.0%
Co
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1268
eV/atom
形成能
-1.3540
eV/atom
校正后总能量
-61.6017
eV
原始总能量
-53.6400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2237
eV
费米能级态密度
2.4274
总磁矩
2.1127
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Cd3TeO6 Co3TeO6

计算时间

2022-07-29 11:52:02.844599

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: agm004987134).

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 agm004987134
data_agm004987134
_cell_length_a     5.66483
_cell_length_b     5.66483
_cell_length_c     5.66483
_cell_angle_alpha  55.89446
_cell_angle_beta   55.89446
_cell_angle_gamma  55.89446
_cell_volume       116.31025
_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
  Cd1 Cd 0.47772 0.47772 0.47772 1.00000
  Co1 Co 0.21227 0.21227 0.21227 1.00000
  Co2 Co 0.69009 0.69009 0.69009 1.00000
  Te1 Te 0.00223 0.00223 0.00223 1.00000
  O1 O 0.41206 0.03507 0.83794 1.00000
  O2 O 0.03507 0.83794 0.41206 1.00000
  O3 O 0.91898 0.32704 0.58710 1.00000
  O4 O 0.58710 0.91898 0.32704 1.00000
  O5 O 0.83794 0.41206 0.03507 1.00000
  O6 O 0.32704 0.58710 0.91898 1.00000
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