Ta3Ga2Cl9

Alexandria ALEX

Alex-ID: agm005607948 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ta3Ga2Cl9

Alex-ID

agm005607948

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

740.10

Å³

晶胞参数 a

9.7125

晶胞参数 b

9.5315

晶胞参数 c

9.5315

α 角

109.46

β 角

105.29

γ 角

105.29

组成

元素组成（原子分数）

组成信息

化学式

Ta3Ga2Cl9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0226

eV/atom

形成能

-1.4889

eV/atom

校正后总能量

-147.4916

原始总能量

-147.4916

电子结构

间接带隙

1.3599

直接带隙

1.3746

费米能级态密度

-0.0010

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_30_spg12

分解产物

GaCl2 Ta5Ga13 Ta2Cl5

计算时间

2023-06-14 01:49:24.635887

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: agm005607948).

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 agm005607948
data_agm005607948
_cell_length_a     9.71247
_cell_length_b     9.53154
_cell_length_c     9.53154
_cell_angle_alpha  109.46108
_cell_angle_beta   105.29303
_cell_angle_gamma  105.29302
_cell_volume       740.10110
_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
  Ta1 Ta 0.38058 0.11381 0.11381 1.00000
  Ta2 Ta 0.61942 0.88619 0.88619 1.00000
  Ta3 Ta 0.64485 0.03145 0.21666 1.00000
  Ta4 Ta 0.35515 0.78334 0.96855 1.00000
  Ta5 Ta 0.35515 0.96855 0.78334 1.00000
  Ta6 Ta 0.64485 0.21666 0.03145 1.00000
  Ga1 Ga 0.15670 0.52907 0.22011 1.00000
  Ga2 Ga 0.84330 0.77989 0.47093 1.00000
  Ga3 Ga 0.84330 0.47093 0.77989 1.00000
  Ga4 Ga 0.15670 0.22011 0.52907 1.00000
  Cl1 Cl 0.50000 0.22213 0.77787 1.00000
  Cl2 Cl 0.16409 0.50142 0.92552 1.00000
  Cl3 Cl 0.16409 0.92552 0.50142 1.00000
  Cl4 Cl 0.83591 0.49858 0.07448 1.00000
  Cl5 Cl 0.77112 0.73980 0.73980 1.00000
  Cl6 Cl 0.22888 0.26020 0.26020 1.00000
  Cl7 Cl 0.53157 0.39405 0.17179 1.00000
  Cl8 Cl 0.46843 0.82821 0.60595 1.00000
  Cl9 Cl 0.46843 0.60595 0.82821 1.00000
  Cl10 Cl 0.53157 0.17179 0.39405 1.00000
  Cl11 Cl 0.15415 0.70005 0.70005 1.00000
  Cl12 Cl 0.81476 0.90298 0.12473 1.00000
  Cl13 Cl 0.81476 0.12473 0.90298 1.00000
  Cl14 Cl 0.18524 0.09702 0.87527 1.00000
  Cl15 Cl 0.18524 0.87527 0.09702 1.00000
  Cl16 Cl 0.50000 0.77787 0.22213 1.00000
  Cl17 Cl 0.84585 0.29995 0.29995 1.00000
  Cl18 Cl 0.83591 0.07448 0.49858 1.00000

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