Ta2(TiNb2)3

Alexandria ALEX

Alex-ID: agm005609874 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ta2(TiNb2)3

Alex-ID

agm005609874

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

408.01

Å³

晶胞参数 a

8.6102

晶胞参数 b

5.2510

晶胞参数 c

9.0244

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ta2(TiNb2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.3218

eV/atom

形成能

0.2998

eV/atom

校正后总能量

-209.0223

原始总能量

-209.0223

电子结构

间接带隙

0.0000

直接带隙

0.0105

费米能级态密度

26.6598

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_281_spg71

分解产物

Ta2Nb Ti TaNb4

计算时间

2023-06-13 02:20:34.652600

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: agm005609874).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005609874
data_agm005609874
_cell_length_a     8.61016
_cell_length_b     5.25096
_cell_length_c     9.02444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00011
_cell_angle_gamma  90.00000
_cell_volume       408.00952
_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
  Ta1 Ta 0.49999 0.25226 1.00000 1.00000
  Ta2 Ta 0.99999 0.24774 0.50000 1.00000
  Ta3 Ta 0.00001 0.75226 0.50000 1.00000
  Ta4 Ta 0.50001 0.74774 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 1.00000 0.50000 0.77619 1.00000
  Ti3 Ti 0.00000 0.50000 0.22381 1.00000
  Ti4 Ti 0.50000 0.00000 0.27619 1.00000
  Ti5 Ti 0.50000 0.00000 0.72381 1.00000
  Ti6 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.19949 0.50006 1.00000 1.00000
  Nb2 Nb 0.31596 0.50003 0.28682 1.00000
  Nb3 Nb 0.31596 0.50003 0.71318 1.00000
  Nb4 Nb 0.81596 0.99997 0.78682 1.00000
  Nb5 Nb 0.81596 0.99997 0.21318 1.00000
  Nb6 Nb 0.69949 0.99994 0.50000 1.00000
  Nb7 Nb 0.30051 0.00006 0.50000 1.00000
  Nb8 Nb 0.18404 0.00003 0.21318 1.00000
  Nb9 Nb 0.18404 0.00003 0.78682 1.00000
  Nb10 Nb 0.68404 0.49997 0.71318 1.00000
  Nb11 Nb 0.68404 0.49997 0.28682 1.00000
  Nb12 Nb 0.80051 0.49994 0.00000 1.00000

获取直接链接