Ti3Ga3CoRh2

Alexandria ALEX

Alex-ID: agm033695620 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ti3Ga3CoRh2

Alex-ID

agm033695620

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

132.58

Å³

晶胞参数 a

7.0974

晶胞参数 b

7.0974

晶胞参数 c

3.0392

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

Ti3Ga3CoRh2

3.00 · 33.3%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0742

eV/atom

形成能

-0.5956

eV/atom

校正后总能量

-59.9597

原始总能量

-59.9597

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

6.3876

总磁矩

0.0007

μB

其他信息

原型 ID

AB2C3D3_46_spg189

分解产物

Ti8Ga15Co7 TiGaRh2 TiGaCo2 Ti5(Ga2Co)2

计算时间

2024-09-13 13:01:45.586185

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: agm033695620).

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 agm033695620
data_agm033695620
_cell_length_a     7.09735
_cell_length_b     7.09735
_cell_length_c     3.03924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.58315
_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 0.26937 0.00000 1.00000
  Ti2 Ti 0.26937 0.00000 0.00000 1.00000
  Ti3 Ti 0.73063 0.73063 0.00000 1.00000
  Ga1 Ga 0.37649 0.37649 0.50000 1.00000
  Ga2 Ga 0.62351 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.62351 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000

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