NaSr4Zn

Alexandria ALEX

Alex-ID: agm069965331 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式

NaSr4Zn

Alex-ID

agm069965331

元素数

位点数

空间群

F-43m (#216)

晶系

cubic

体积

1,052.54

Å³

晶胞参数 a

11.4178

晶胞参数 b

11.4178

晶胞参数 c

11.4178

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

NaSr4Zn

4.00 · 16.7%

16.00 · 66.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.0677

eV/atom

校正后总能量

-39.0456

原始总能量

-39.0456

电子结构

间接带隙

0.0000

直接带隙

0.0352

费米能级态密度

20.9319

总磁矩

-0.0005

μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

NaSr4Zn

计算时间

2024-12-08 17:26:54

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: agm069965331).

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 agm069965331
data_agm069965331
_cell_length_a     11.41784
_cell_length_b     11.41784
_cell_length_c     11.41784
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1052.53511
_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
  Na1 Na 0.92132 0.92132 0.92132 1.00000
  Na2 Na 0.92132 0.23605 0.92132 1.00000
  Na3 Na 0.92132 0.92132 0.23605 1.00000
  Na4 Na 0.23605 0.92132 0.92132 1.00000
  Sr1 Sr 0.15557 0.15557 0.15557 1.00000
  Sr2 Sr 0.15557 0.53329 0.15557 1.00000
  Sr3 Sr 0.15557 0.15557 0.53329 1.00000
  Sr4 Sr 0.53329 0.15557 0.15557 1.00000
  Sr5 Sr 0.68862 0.31138 0.31138 1.00000
  Sr6 Sr 0.31138 0.68862 0.68862 1.00000
  Sr7 Sr 0.31138 0.31138 0.68862 1.00000
  Sr8 Sr 0.68862 0.68862 0.31138 1.00000
  Sr9 Sr 0.31138 0.68862 0.31138 1.00000
  Sr10 Sr 0.68862 0.31138 0.68862 1.00000
  Sr11 Sr 0.55920 0.94080 0.94080 1.00000
  Sr12 Sr 0.94080 0.55920 0.55920 1.00000
  Sr13 Sr 0.94080 0.94080 0.55920 1.00000
  Sr14 Sr 0.55920 0.55920 0.94080 1.00000
  Sr15 Sr 0.94080 0.55920 0.94080 1.00000
  Sr16 Sr 0.55920 0.94080 0.55920 1.00000
  Zn1 Zn 0.35917 0.35917 0.35917 1.00000
  Zn2 Zn 0.35917 0.92250 0.35917 1.00000
  Zn3 Zn 0.35917 0.35917 0.92250 1.00000
  Zn4 Zn 0.92250 0.35917 0.35917 1.00000

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