Ti2Ni3Te3O16

Alexandria ALEX

Alex-ID: agm005238080 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ti2Ni3Te3O16

Alex-ID

agm005238080

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

300.22

Å³

晶胞参数 a

6.1081

晶胞参数 b

6.1081

晶胞参数 c

9.3556

α 角

88.51

β 角

88.51

γ 角

59.37

组成

元素组成（原子分数）

组成信息

化学式

Ti2Ni3Te3O16

2.00 · 8.3%

3.00 · 12.5%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1187

eV/atom

形成能

-1.7487

eV/atom

校正后总能量

-163.8657

原始总能量

-146.1370

电子结构

间接带隙

0.6248

直接带隙

0.6248

费米能级态密度

-0.0609

总磁矩

6.0000

μB

其他信息

原型 ID

A2B3C3D16_1_spg8

分解产物

TiNiTeO6 NiTeO4

计算时间

2023-05-09 22:19:14.533426

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: agm005238080).

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 agm005238080
data_agm005238080
_cell_length_a     6.10809
_cell_length_b     6.10809
_cell_length_c     9.35561
_cell_angle_alpha  88.50755
_cell_angle_beta   88.50755
_cell_angle_gamma  59.37365
_cell_volume       300.22160
_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
  Ti1 Ti 0.68112 0.68112 0.48781 1.00000
  Ti2 Ti 0.36622 0.36622 0.04152 1.00000
  Ni1 Ni 0.82069 0.82069 0.79044 1.00000
  Ni2 Ni 0.67435 0.17278 0.29691 1.00000
  Ni3 Ni 0.17278 0.67435 0.29691 1.00000
  Te1 Te 0.82149 0.32325 0.78258 1.00000
  Te2 Te 0.32325 0.82149 0.78258 1.00000
  Te3 Te 0.17578 0.17578 0.28695 1.00000
  O1 O 0.84808 0.35194 0.40112 1.00000
  O2 O 0.50629 0.50629 0.66236 1.00000
  O3 O 0.64376 0.64376 0.90055 1.00000
  O4 O 0.99477 0.99477 0.67447 1.00000
  O5 O 0.01769 0.01769 0.19499 1.00000
  O6 O 0.35194 0.84808 0.40112 1.00000
  O7 O 0.94354 0.49926 0.66532 1.00000
  O8 O 0.49926 0.94354 0.66532 1.00000
  O9 O 0.14667 0.14667 0.89011 1.00000
  O10 O 0.83218 0.83218 0.41264 1.00000
  O11 O 0.47457 0.05406 0.15453 1.00000
  O12 O 0.05406 0.47457 0.15453 1.00000
  O13 O 0.32577 0.32577 0.39753 1.00000
  O14 O 0.66486 0.17063 0.89384 1.00000
  O15 O 0.49007 0.49007 0.15632 1.00000
  O16 O 0.17063 0.66486 0.89384 1.00000

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