Th(AlAg)4

Alexandria ALEX

Alex-ID: agm003595751 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Th(AlAg)4

Alex-ID

agm003595751

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

346.91

Å³

晶胞参数 a

6.0828

晶胞参数 b

6.0828

晶胞参数 c

9.3760

α 角

90.00

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

Th(AlAg)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0543

eV/atom

形成能

-0.1675

eV/atom

校正后总能量

-70.6342

原始总能量

-70.6342

电子结构

间接带隙

0.0000

直接带隙

0.0192

费米能级态密度

3.5361

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_204_spg137

分解产物

ThAl3Ag ThAl5Ag7

计算时间

2022-04-04 13:52:57.090084

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: agm003595751).

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 agm003595751
data_agm003595751
_cell_length_a     6.08276
_cell_length_b     6.08276
_cell_length_c     9.37596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.91006
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.78426 0.91778 1.00000
  Al2 Al 0.50000 0.21574 0.91778 1.00000
  Al3 Al 0.78426 0.50000 0.08222 1.00000
  Al4 Al 0.21574 0.50000 0.08222 1.00000
  Al5 Al 0.28426 0.00000 0.41778 1.00000
  Al6 Al 0.71574 0.00000 0.41778 1.00000
  Al7 Al 0.00000 0.28426 0.58222 1.00000
  Al8 Al 0.00000 0.71574 0.58222 1.00000
  Ag1 Ag 0.23220 0.50000 0.79591 1.00000
  Ag2 Ag 0.76780 0.50000 0.79591 1.00000
  Ag3 Ag 0.50000 0.76780 0.20409 1.00000
  Ag4 Ag 0.50000 0.23220 0.20409 1.00000
  Ag5 Ag 0.00000 0.73220 0.29591 1.00000
  Ag6 Ag 0.00000 0.26780 0.29591 1.00000
  Ag7 Ag 0.26780 0.00000 0.70409 1.00000
  Ag8 Ag 0.73220 0.00000 0.70409 1.00000

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