Th2Al12Cu7

Alexandria ALEX

Alex-ID: agm005665663 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Th2Al12Cu7

Alex-ID

agm005665663

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

345.81

Å³

晶胞参数 a

3.9731

晶胞参数 b

10.0252

晶胞参数 c

10.0252

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

Th2Al12Cu7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0259

eV/atom

形成能

-0.2742

eV/atom

校正后总能量

-94.6681

原始总能量

-94.6681

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.1072

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

ThAl3Cu Al2Cu ThAl6Cu7

计算时间

2023-06-21 05:24:39.927814

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: agm005665663).

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 agm005665663
data_agm005665663
_cell_length_a     3.97306
_cell_length_b     10.02517
_cell_length_c     10.02518
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.81194
_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
  Al1 Al 0.50000 0.90595 0.61765 1.00000
  Al2 Al 0.50000 0.71170 0.09405 1.00000
  Al3 Al 0.50000 0.38235 0.28830 1.00000
  Al4 Al 0.50000 0.23884 0.79655 1.00000
  Al5 Al 0.50000 0.55771 0.76116 1.00000
  Al6 Al 0.50000 0.20345 0.44229 1.00000
  Al7 Al 0.00000 0.05153 0.53853 1.00000
  Al8 Al 0.00000 0.48699 0.94847 1.00000
  Al9 Al 0.00000 0.46147 0.51301 1.00000
  Al10 Al 0.00000 0.77144 0.71958 1.00000
  Al11 Al 0.00000 0.94813 0.22856 1.00000
  Al12 Al 0.00000 0.28042 0.05187 1.00000
  Cu1 Cu 0.00000 0.33333 0.66667 1.00000
  Cu2 Cu 0.00000 0.04909 0.78528 1.00000
  Cu3 Cu 0.00000 0.73619 0.95091 1.00000
  Cu4 Cu 0.00000 0.21472 0.26381 1.00000
  Cu5 Cu 0.50000 0.63291 0.55426 1.00000
  Cu6 Cu 0.50000 0.92134 0.36709 1.00000
  Cu7 Cu 0.50000 0.44574 0.07866 1.00000

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