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Ta4Ti3Nb2

Alexandria ALEX

Alex-ID: agm005644164 · 空间群: C2/c (#15)

基础信息

化学式
Ta4Ti3Nb2
Alex-ID
agm005644164
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
327.38
ų
晶胞参数 a
5.1028
Å
晶胞参数 b
8.0736
Å
晶胞参数 c
8.0733
Å
α 角
83.23
°
β 角
95.69
°
γ 角
95.69
°

组成

元素组成(原子分数)
组成信息
化学式
Ta4Ti3Nb2
Ta
8.00 · 44.4%
Ti
6.00 · 33.3%
Nb
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1266
eV/atom
形成能
0.1149
eV/atom
校正后总能量
-180.4023
eV
原始总能量
-180.4023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
21.5849
总磁矩
-0.0003
μB

其他信息

原型 ID

A2B3C4_296_spg15

分解产物

Ta2Nb Ti

计算时间

2023-06-29 04:52:50.481848

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: agm005644164).

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 agm005644164
data_agm005644164
_cell_length_a     5.10284
_cell_length_b     8.07364
_cell_length_c     8.07334
_cell_angle_alpha  83.23484
_cell_angle_beta   95.69232
_cell_angle_gamma  95.68773
_cell_volume       327.37610
_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 0.52969 0.82895 0.30900 1.00000
  Ta2 Ta 0.97033 0.69100 0.17106 1.00000
  Ta3 Ta 0.47031 0.17105 0.69100 1.00000
  Ta4 Ta 0.02967 0.30900 0.82894 1.00000
  Ta5 Ta 0.92910 0.15868 0.51025 1.00000
  Ta6 Ta 0.57085 0.48971 0.84132 1.00000
  Ta7 Ta 0.07090 0.84132 0.48975 1.00000
  Ta8 Ta 0.42915 0.51029 0.15868 1.00000
  Ti1 Ti 0.99133 0.02551 0.17331 1.00000
  Ti2 Ti 0.50869 0.82667 0.97448 1.00000
  Ti3 Ti 0.00867 0.97449 0.82669 1.00000
  Ti4 Ti 0.49131 0.17333 0.02552 1.00000
  Ti5 Ti 0.25000 0.50004 0.49995 1.00000
  Ti6 Ti 0.75000 0.49996 0.50005 1.00000
  Nb1 Nb 0.42085 0.17675 0.35386 1.00000
  Nb2 Nb 0.07910 0.64610 0.82329 1.00000
  Nb3 Nb 0.57915 0.82325 0.64614 1.00000
  Nb4 Nb 0.92090 0.35390 0.17671 1.00000
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