Ti6Sb2Au

Alexandria ALEX

Alex-ID: agm002244751 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ti6Sb2Au

Alex-ID

agm002244751

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

167.01

Å³

晶胞参数 a

3.5509

晶胞参数 b

7.3695

晶胞参数 c

7.3695

α 角

120.00

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

Ti6Sb2Au

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0499

eV/atom

形成能

-0.3891

eV/atom

校正后总能量

-62.3938

原始总能量

-62.3938

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0901

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_1_spg189

分解产物

Ti3Au Ti5Sb3 TiAu

计算时间

2018-07-08 23:54:54

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: agm002244751).

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 agm002244751
data_agm002244751
_cell_length_a     3.55094
_cell_length_b     7.36954
_cell_length_c     7.36954
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.01498
_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
  Sb1 Sb 0.50000 0.33333 0.66667 1.00000
  Sb2 Sb 0.50000 0.66667 0.33333 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.40332 0.40332 1.00000
  Ti2 Ti 0.00000 0.59668 0.00000 1.00000
  Ti3 Ti 0.00000 1.00000 0.59668 1.00000
  Ti4 Ti 0.50000 0.74177 0.74177 1.00000
  Ti5 Ti 0.50000 0.25823 0.00000 1.00000
  Ti6 Ti 0.50000 1.00000 0.25823 1.00000

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