Ti(AlSe2)3

Alexandria ALEX

Alex-ID: agm071428065 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Ti(AlSe2)3

Alex-ID

agm071428065

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,162.06

Å³

晶胞参数 a

10.5134

晶胞参数 b

10.5134

晶胞参数 c

10.5134

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

Ti(AlSe2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.1682

eV/atom

形成能

-0.7656

eV/atom

校正后总能量

-190.9242

原始总能量

-190.9242

电子结构

间接带隙

0.1010

直接带隙

0.1306

费米能级态密度

15.6541

总磁矩

4.0067

μB

其他信息

原型 ID

AB3C6_2671_spg212

分解产物

Ti3Se4 TiSe2 Al2Se3

计算时间

2024-09-09 01:58:47.885907

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: agm071428065).

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 agm071428065
data_agm071428065
_cell_length_a     10.51339
_cell_length_b     10.51339
_cell_length_c     10.51339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1162.05992
_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 0.12500 0.12500 0.12500 1.00000
  Ti2 Ti 0.37500 0.87500 0.62500 1.00000
  Ti3 Ti 0.87500 0.62500 0.37500 1.00000
  Ti4 Ti 0.62500 0.37500 0.87500 1.00000
  Al1 Al 0.12500 0.66445 0.58555 1.00000
  Al2 Al 0.37500 0.33555 0.08555 1.00000
  Al3 Al 0.87500 0.16445 0.91445 1.00000
  Al4 Al 0.62500 0.83555 0.41445 1.00000
  Al5 Al 0.58555 0.12500 0.66445 1.00000
  Al6 Al 0.08555 0.37500 0.33555 1.00000
  Al7 Al 0.91445 0.87500 0.16445 1.00000
  Al8 Al 0.41445 0.62500 0.83555 1.00000
  Al9 Al 0.66445 0.58555 0.12500 1.00000
  Al10 Al 0.33555 0.08555 0.37500 1.00000
  Al11 Al 0.16445 0.91445 0.87500 1.00000
  Al12 Al 0.83555 0.41445 0.62500 1.00000
  Se1 Se 0.35494 0.62112 0.61494 1.00000
  Se2 Se 0.14506 0.37888 0.11494 1.00000
  Se3 Se 0.64506 0.12112 0.88506 1.00000
  Se4 Se 0.85494 0.87888 0.38506 1.00000
  Se5 Se 0.61494 0.35494 0.62112 1.00000
  Se6 Se 0.11494 0.14506 0.37888 1.00000
  Se7 Se 0.88506 0.64506 0.12112 1.00000
  Se8 Se 0.38506 0.85494 0.87888 1.00000
  Se9 Se 0.62112 0.61494 0.35494 1.00000
  Se10 Se 0.37888 0.11494 0.14506 1.00000
  Se11 Se 0.12112 0.88506 0.64506 1.00000
  Se12 Se 0.87888 0.38506 0.85494 1.00000
  Se13 Se 0.87112 0.10494 0.13506 1.00000
  Se14 Se 0.62888 0.89506 0.63506 1.00000
  Se15 Se 0.37112 0.39506 0.86494 1.00000
  Se16 Se 0.12888 0.60494 0.36494 1.00000
  Se17 Se 0.60494 0.36494 0.12888 1.00000
  Se18 Se 0.39506 0.86494 0.37112 1.00000
  Se19 Se 0.89506 0.63506 0.62888 1.00000
  Se20 Se 0.10494 0.13506 0.87112 1.00000
  Se21 Se 0.86494 0.37112 0.39506 1.00000
  Se22 Se 0.36494 0.12888 0.60494 1.00000
  Se23 Se 0.13506 0.87112 0.10494 1.00000
  Se24 Se 0.63506 0.62888 0.89506 1.00000

获取直接链接