导航

HEAS Data Platform · 材料科学计算数据库

TaIn

Alexandria ALEX

Alex-ID: agm005478484 · 空间群: Cm (#8)

基础信息

化学式
TaIn
Alex-ID
agm005478484
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
120.14
ų
晶胞参数 a
5.8564
Å
晶胞参数 b
5.8564
Å
晶胞参数 c
7.3081
Å
α 角
76.70
°
β 角
76.70
°
γ 角
29.57
°

组成

元素组成(原子分数)
组成信息
化学式
TaIn
Ta
3.00 · 50.0%
In
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.2992
eV/atom
形成能
0.2992
eV/atom
校正后总能量
-42.0718
eV
原始总能量
-42.0718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0964
eV
费米能级态密度
5.2645
总磁矩
0.0000
μB

其他信息

原型 ID

AB_1540_spg8

分解产物

In Ta

计算时间

2023-03-21 06:50:49.243807

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: agm005478484).

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 agm005478484
data_agm005478484
_cell_length_a     5.85638
_cell_length_b     5.85638
_cell_length_c     7.30806
_cell_angle_alpha  76.69756
_cell_angle_beta   76.69756
_cell_angle_gamma  29.57134
_cell_volume       120.14208
_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 0.33508 0.33508 0.32310 1.00000
  Ta2 Ta 0.94099 0.94099 0.61522 1.00000
  Ta3 Ta 0.27897 0.27897 0.95154 1.00000
  In1 In 0.99666 0.99666 0.99730 1.00000
  In2 In 0.67337 0.67337 0.66175 1.00000
  In3 In 0.60827 0.60827 0.28444 1.00000
获取直接链接