Co3Ni2Te3O16

Alexandria ALEX

Alex-ID: agm005246306 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Co3Ni2Te3O16

Alex-ID

agm005246306

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

286.61

Å³

晶胞参数 a

5.9413

晶胞参数 b

6.0138

晶胞参数 c

9.1907

α 角

90.22

β 角

90.34

γ 角

119.21

组成

元素组成（原子分数）

组成信息

化学式

Co3Ni2Te3O16

3.00 · 12.5%

2.00 · 8.3%

3.00 · 12.5%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1199

eV/atom

形成能

-1.1950

eV/atom

校正后总能量

-150.3753

原始总能量

-129.1887

电子结构

间接带隙

0.1310

直接带隙

0.2595

费米能级态密度

2.1455

总磁矩

11.0532

μB

其他信息

原型 ID

A2B3C3D16_1_spg8

分解产物

CoTeO4 NiTeO4 Co3O4 CoO8

计算时间

2023-05-09 21:40:47.785215

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: agm005246306).

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

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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 agm005246306
data_agm005246306
_cell_length_a     5.94129
_cell_length_b     6.01380
_cell_length_c     9.19065
_cell_angle_alpha  90.22173
_cell_angle_beta   90.34273
_cell_angle_gamma  119.20909
_cell_volume       286.61050
_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 0.33756 0.16857 0.78992 1.00000
  Co2 Co 0.17030 0.83678 0.29202 1.00000
  Co3 Co 0.16389 0.33184 0.28658 1.00000
  Ni1 Ni 0.65756 0.32701 0.50278 1.00000
  Ni2 Ni 0.30673 0.65342 0.01370 1.00000
  Te1 Te 0.83631 0.66636 0.78350 1.00000
  Te2 Te 0.83591 0.16915 0.78573 1.00000
  Te3 Te 0.66501 0.83082 0.28874 1.00000
  O1 O 0.85012 0.68474 0.39733 1.00000
  O2 O 0.97421 0.48200 0.65933 1.00000
  O3 O 0.69424 0.35044 0.90805 1.00000
  O4 O 0.98575 0.99142 0.67134 1.00000
  O5 O 0.98835 0.97506 0.17769 1.00000
  O6 O 0.84043 0.16130 0.39110 1.00000
  O7 O 0.53502 0.49630 0.66466 1.00000
  O8 O 0.53640 0.04228 0.66548 1.00000
  O9 O 0.67421 0.83877 0.89831 1.00000
  O10 O 0.31367 0.15974 0.38291 1.00000
  O11 O 0.46402 0.95375 0.16953 1.00000
  O12 O 0.47562 0.51608 0.16980 1.00000
  O13 O 0.34956 0.69706 0.40660 1.00000
  O14 O 0.14801 0.82590 0.89305 1.00000
  O15 O 0.05103 0.52512 0.18868 1.00000
  O16 O 0.14609 0.31630 0.89746 1.00000

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