Ac7(ZnSn)2

Alexandria ALEX

Alex-ID: agm003323217 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ac7(ZnSn)2

Alex-ID

agm003323217

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

418.54

Å³

晶胞参数 a

7.5076

晶胞参数 b

7.8658

晶胞参数 c

7.5076

α 角

90.01

β 角

109.25

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Ac7(ZnSn)2

7.00 · 63.6%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.2597

eV/atom

形成能

-0.1270

eV/atom

校正后总能量

-40.7187

原始总能量

-40.7187

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.7090

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_243_spg65

分解产物

Ac4Zn Ac5Sn3 AcZn

计算时间

2022-01-26 23:16:23.706419

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: agm003323217).

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 agm003323217
data_agm003323217
_cell_length_a     7.50755
_cell_length_b     7.86576
_cell_length_c     7.50755
_cell_angle_alpha  90.00681
_cell_angle_beta   109.25458
_cell_angle_gamma  89.99319
_cell_volume       418.54136
_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
  Ac1 Ac 0.99990 0.27782 0.49986 1.00000
  Ac2 Ac 0.49986 0.72218 0.99990 1.00000
  Ac3 Ac 0.00010 0.72218 0.50014 1.00000
  Ac4 Ac 0.50014 0.27782 0.00010 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ac6 Ac 0.50004 0.75642 0.49996 1.00000
  Ac7 Ac 0.49996 0.24358 0.50004 1.00000
  Zn1 Zn 0.71278 0.99990 0.28722 1.00000
  Zn2 Zn 0.28722 0.00010 0.71278 1.00000
  Sn1 Sn 0.82908 0.50000 0.82908 1.00000
  Sn2 Sn 0.17092 0.50000 0.17092 1.00000

获取直接链接