Na3(InAg2)4

Alexandria ALEX

Alex-ID: agm005703974 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Na3(InAg2)4

Alex-ID

agm005703974

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

650.17

Å³

晶胞参数 a

9.7240

晶胞参数 b

9.7240

晶胞参数 c

9.7240

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

Na3(InAg2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0416

eV/atom

形成能

-0.0390

eV/atom

校正后总能量

-76.8617

原始总能量

-76.8617

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.1347

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

InAg7 Na2InAg3 NaIn2Ag

计算时间

2023-06-29 18:15:20.883259

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: agm005703974).

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 agm005703974
data_agm005703974
_cell_length_a     9.72405
_cell_length_b     9.72405
_cell_length_c     9.72405
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       650.16923
_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 0.72836 0.72836 0.27164 1.00000
  Na2 Na 0.27164 0.27164 0.72836 1.00000
  Na3 Na 0.72836 0.27164 0.27164 1.00000
  Na4 Na 0.27164 0.72836 0.72836 1.00000
  Na5 Na 0.72836 0.27164 0.72836 1.00000
  Na6 Na 0.27164 0.72836 0.27164 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.00000 0.50000 0.50000 1.00000
  In6 In 0.50000 0.00000 0.50000 1.00000
  In7 In 0.00000 0.50000 0.00000 1.00000
  In8 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.63814 0.12062 0.12062 1.00000
  Ag2 Ag 0.36186 0.87938 0.87938 1.00000
  Ag3 Ag 0.12062 0.12062 0.63814 1.00000
  Ag4 Ag 0.12062 0.12062 0.12062 1.00000
  Ag5 Ag 0.87938 0.87938 0.36186 1.00000
  Ag6 Ag 0.87938 0.87938 0.87938 1.00000
  Ag7 Ag 0.12062 0.63814 0.12062 1.00000
  Ag8 Ag 0.87938 0.36186 0.87938 1.00000
  Ag9 Ag 0.00933 0.33022 0.33022 1.00000
  Ag10 Ag 0.99067 0.66978 0.66978 1.00000
  Ag11 Ag 0.33022 0.33022 0.00933 1.00000
  Ag12 Ag 0.33022 0.33022 0.33022 1.00000
  Ag13 Ag 0.66978 0.66978 0.99067 1.00000
  Ag14 Ag 0.66978 0.66978 0.66978 1.00000
  Ag15 Ag 0.33022 0.00933 0.33022 1.00000
  Ag16 Ag 0.66978 0.99067 0.66978 1.00000

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