TiGa2(Co3Ge2)2

Alexandria ALEX

Alex-ID: agm020159907 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

TiGa2(Co3Ge2)2

Alex-ID

agm020159907

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

169.21

Å³

晶胞参数 a

5.0027

晶胞参数 b

5.0027

晶胞参数 c

7.8070

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

TiGa2(Co3Ge2)2

1.00 · 7.7%

2.00 · 15.4%

6.00 · 46.2%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0666

eV/atom

形成能

-0.2656

eV/atom

校正后总能量

-78.6188

原始总能量

-78.6188

电子结构

间接带隙

0.0000

直接带隙

0.0142

费米能级态密度

13.3949

总磁矩

0.8168

μB

其他信息

原型 ID

AB2C4D6_12_spg191

分解产物

Ga2Co Ti4Co7Ge6 Ga6Co5 GaCo3Ge2

计算时间

2024-10-02 10:41:28.977416

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: agm020159907).

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 agm020159907
data_agm020159907
_cell_length_a     5.00268
_cell_length_b     5.00268
_cell_length_c     7.80699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.20742
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.74696 1.00000
  Co2 Co 0.50000 0.00000 0.25304 1.00000
  Co3 Co 0.50000 0.50000 0.25304 1.00000
  Co4 Co 0.50000 0.50000 0.74696 1.00000
  Co5 Co 0.50000 0.00000 0.74696 1.00000
  Co6 Co 0.00000 0.50000 0.25304 1.00000
  Ge1 Ge 0.00000 0.00000 0.66744 1.00000
  Ge2 Ge 0.00000 0.00000 0.33256 1.00000
  Ge3 Ge 0.66667 0.33333 0.50000 1.00000
  Ge4 Ge 0.33333 0.66667 0.50000 1.00000

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