Ti6AlPb2

Alexandria ALEX

Alex-ID: agm003501002 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ti6AlPb2

Alex-ID

agm003501002

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

172.14

Å³

晶胞参数 a

3.6795

晶胞参数 b

7.3497

晶胞参数 c

7.3500

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

Ti6AlPb2

6.00 · 66.7%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0652

eV/atom

形成能

-0.0876

eV/atom

校正后总能量

-59.3201

原始总能量

-59.3201

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.8532

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C6_1_spg189

分解产物

Ti3Al Pb Ti3Pb

计算时间

2022-02-23 10:41:50.803804

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: agm003501002).

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 agm003501002
data_agm003501002
_cell_length_a     3.67953
_cell_length_b     7.34973
_cell_length_c     7.34997
_cell_angle_alpha  119.99889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.14113
_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 0.50000 0.62011 1.00000 1.00000
  Ti2 Ti 0.50000 0.37990 0.37989 1.00000
  Ti3 Ti 0.50000 0.00001 0.62011 1.00000
  Ti4 Ti 0.00000 0.24055 1.00000 1.00000
  Ti5 Ti 0.00000 0.75946 0.75946 1.00000
  Ti6 Ti 0.00000 0.00000 0.24054 1.00000
  Al1 Al 0.50000 1.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.33333 0.66667 1.00000
  Pb2 Pb 0.00000 0.66666 0.33333 1.00000

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