Th2Ga7Cu12

Alexandria ALEX

Alex-ID: agm005665528 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Th2Ga7Cu12

Alex-ID

agm005665528

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

324.02

Å³

晶胞参数 a

4.1163

晶胞参数 b

9.5338

晶胞参数 c

9.5338

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

Th2Ga7Cu12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0683

eV/atom

形成能

-0.1741

eV/atom

校正后总能量

-89.6246

原始总能量

-89.6246

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.3196

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_14_spg174

分解产物

ThGa4Cu9 Ga4Cu9 Th2Ga5Cu3

计算时间

2023-06-21 07:27:49.772807

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: agm005665528).

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 agm005665528
data_agm005665528
_cell_length_a     4.11627
_cell_length_b     9.53383
_cell_length_c     9.53383
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.01833
_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
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.00000 0.10397 0.80533 1.00000
  Ga3 Ga 0.00000 0.70137 0.89603 1.00000
  Ga4 Ga 0.00000 0.19467 0.29863 1.00000
  Ga5 Ga 0.50000 0.65109 0.58129 1.00000
  Ga6 Ga 0.50000 0.93020 0.34891 1.00000
  Ga7 Ga 0.50000 0.41871 0.06980 1.00000
  Cu1 Cu 0.50000 0.92813 0.61712 1.00000
  Cu2 Cu 0.50000 0.68899 0.07187 1.00000
  Cu3 Cu 0.50000 0.38288 0.31101 1.00000
  Cu4 Cu 0.50000 0.23389 0.75287 1.00000
  Cu5 Cu 0.50000 0.51898 0.76611 1.00000
  Cu6 Cu 0.50000 0.24713 0.48102 1.00000
  Cu7 Cu 0.00000 0.04023 0.51236 1.00000
  Cu8 Cu 0.00000 0.47213 0.95977 1.00000
  Cu9 Cu 0.00000 0.48764 0.52787 1.00000
  Cu10 Cu 0.00000 0.81103 0.70951 1.00000
  Cu11 Cu 0.00000 0.89848 0.18897 1.00000
  Cu12 Cu 0.00000 0.29049 0.10152 1.00000

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