ThZn2Ag9

Alexandria ALEX

Alex-ID: agm005916751 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

ThZn2Ag9

Alex-ID

agm005916751

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

456.12

Å³

晶胞参数 a

7.2315

晶胞参数 b

8.7263

晶胞参数 c

8.7263

α 角

80.11

β 角

65.52

γ 角

65.52

组成

元素组成（原子分数）

组成信息

化学式

ThZn2Ag9

2.00 · 8.3%

4.00 · 16.7%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.0713

eV/atom

形成能

-0.0114

eV/atom

校正后总能量

-71.5532

原始总能量

-71.5532

电子结构

间接带隙

0.0000

直接带隙

0.0329

费米能级态密度

13.7341

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C9_2_spg141

分解产物

ThZn2Ag Ag

计算时间

2023-07-24 15:36:38.143686

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: agm005916751).

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 agm005916751
data_agm005916751
_cell_length_a     7.23148
_cell_length_b     8.72629
_cell_length_c     8.72629
_cell_angle_alpha  80.11415
_cell_angle_beta   65.52161
_cell_angle_gamma  65.52162
_cell_volume       456.12288
_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 0.25000 0.50000 0.50000 1.00000
  Zn1 Zn 0.87500 0.25000 0.75000 1.00000
  Zn2 Zn 0.87500 0.75000 0.25000 1.00000
  Zn3 Zn 0.87500 0.25000 0.25000 1.00000
  Zn4 Zn 0.37500 0.75000 0.75000 1.00000
  Ag1 Ag 0.75000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00457 0.92113 0.67832 1.00000
  Ag4 Ag 0.60402 0.07887 0.32168 1.00000
  Ag5 Ag 0.67570 0.17832 0.57887 1.00000
  Ag6 Ag 0.43289 0.82168 0.42113 1.00000
  Ag7 Ag 0.74543 0.82168 0.57887 1.00000
  Ag8 Ag 0.14598 0.17832 0.42113 1.00000
  Ag9 Ag 0.07430 0.92113 0.32168 1.00000
  Ag10 Ag 0.31711 0.07887 0.67832 1.00000
  Ag11 Ag 0.74543 0.57887 0.82168 1.00000
  Ag12 Ag 0.14598 0.42113 0.17832 1.00000
  Ag13 Ag 0.07430 0.32168 0.92113 1.00000
  Ag14 Ag 0.31711 0.67832 0.07887 1.00000
  Ag15 Ag 0.00457 0.67832 0.92113 1.00000
  Ag16 Ag 0.60402 0.32168 0.07887 1.00000
  Ag17 Ag 0.67570 0.57887 0.17832 1.00000
  Ag18 Ag 0.43289 0.42113 0.82168 1.00000

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