Na3Sr5I12

Alexandria ALEX

Alex-ID: agm001257230 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Na3Sr5I12

Alex-ID

agm001257230

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

4,050.44

Å³

晶胞参数 a

17.3930

晶胞参数 b

17.3930

晶胞参数 c

17.3930

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Na3Sr5I12

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.1563

eV/atom

形成能

-1.3743

eV/atom

校正后总能量

-233.9700

原始总能量

-233.9700

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.2187

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Na SrI2 NaI

计算时间

2021-07-04 21:31:12.443929

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: agm001257230).

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 agm001257230
data_agm001257230
_cell_length_a     17.39300
_cell_length_b     17.39300
_cell_length_c     17.39300
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       4050.43544
_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 0.75000 0.37500 0.12500 1.00000
  Na2 Na 0.87500 0.75000 0.12500 1.00000
  Na3 Na 0.37500 0.75000 0.62500 1.00000
  Na4 Na 0.25000 0.12500 0.37500 1.00000
  Na5 Na 0.87500 0.12500 0.25000 1.00000
  Na6 Na 0.37500 0.62500 0.25000 1.00000
  Na7 Na 0.62500 0.37500 0.75000 1.00000
  Na8 Na 0.12500 0.87500 0.75000 1.00000
  Na9 Na 0.75000 0.87500 0.62500 1.00000
  Na10 Na 0.62500 0.25000 0.37500 1.00000
  Na11 Na 0.12500 0.25000 0.87500 1.00000
  Na12 Na 0.25000 0.62500 0.87500 1.00000
  Sr1 Sr 0.12500 0.37500 0.25000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.37500 0.25000 0.12500 1.00000
  Sr5 Sr 0.50000 0.00000 0.50000 1.00000
  Sr6 Sr 0.50000 0.50000 0.00000 1.00000
  Sr7 Sr 0.12500 0.75000 0.37500 1.00000
  Sr8 Sr 0.75000 0.12500 0.87500 1.00000
  Sr9 Sr 0.75000 0.62500 0.37500 1.00000
  Sr10 Sr 0.37500 0.12500 0.75000 1.00000
  Sr11 Sr 0.62500 0.87500 0.25000 1.00000
  Sr12 Sr 0.50000 0.50000 0.50000 1.00000
  Sr13 Sr 0.50000 0.00000 0.00000 1.00000
  Sr14 Sr 0.00000 0.00000 0.50000 1.00000
  Sr15 Sr 0.25000 0.37500 0.62500 1.00000
  Sr16 Sr 0.25000 0.87500 0.12500 1.00000
  Sr17 Sr 0.00000 0.50000 0.50000 1.00000
  Sr18 Sr 0.87500 0.25000 0.62500 1.00000
  Sr19 Sr 0.62500 0.75000 0.87500 1.00000
  Sr20 Sr 0.87500 0.62500 0.75000 1.00000
  I1 I 0.71751 0.12225 0.04314 1.00000
  I2 I 0.32564 0.54314 0.42089 1.00000
  I3 I 0.95686 0.37775 0.28249 1.00000
  I4 I 0.54314 0.21751 0.12225 1.00000
  I5 I 0.59525 0.71751 0.67436 1.00000
  I6 I 0.95686 0.57911 0.17436 1.00000
  I7 I 0.32564 0.78249 0.40475 1.00000
  I8 I 0.07911 0.90475 0.12225 1.00000
  I9 I 0.57911 0.95686 0.67436 1.00000
  I10 I 0.71751 0.59525 0.17436 1.00000
  I11 I 0.78249 0.45686 0.37775 1.00000
  I12 I 0.82564 0.92089 0.04314 1.00000
  I13 I 0.12225 0.71751 0.54314 1.00000
  I14 I 0.37775 0.42089 0.09525 1.00000
  I15 I 0.09525 0.92089 0.37775 1.00000
  I16 I 0.40475 0.12225 0.57911 1.00000
  I17 I 0.09525 0.17436 0.21751 1.00000
  I18 I 0.45686 0.67436 0.07911 1.00000
  I19 I 0.82564 0.90475 0.28249 1.00000
  I20 I 0.12225 0.40475 0.07911 1.00000
  I21 I 0.37775 0.95686 0.78249 1.00000
  I22 I 0.57911 0.62225 0.40475 1.00000
  I23 I 0.92089 0.82564 0.54314 1.00000
  I24 I 0.78249 0.32564 0.90475 1.00000
  I25 I 0.42089 0.37775 0.59525 1.00000
  I26 I 0.07911 0.17436 0.45686 1.00000
  I27 I 0.21751 0.67436 0.09525 1.00000
  I28 I 0.17436 0.09525 0.71751 1.00000
  I29 I 0.62225 0.04314 0.21751 1.00000
  I30 I 0.87775 0.59525 0.92089 1.00000
  I31 I 0.54314 0.32564 0.92089 1.00000
  I32 I 0.59525 0.87775 0.42089 1.00000
  I33 I 0.90475 0.82564 0.78249 1.00000
  I34 I 0.90475 0.07911 0.62225 1.00000
  I35 I 0.87775 0.28249 0.45686 1.00000
  I36 I 0.17436 0.07911 0.95686 1.00000
  I37 I 0.62225 0.57911 0.90475 1.00000
  I38 I 0.42089 0.04314 0.32564 1.00000
  I39 I 0.28249 0.40475 0.82564 1.00000
  I40 I 0.21751 0.54314 0.62225 1.00000
  I41 I 0.92089 0.09525 0.87775 1.00000
  I42 I 0.67436 0.21751 0.59525 1.00000
  I43 I 0.45686 0.78249 0.87775 1.00000
  I44 I 0.04314 0.42089 0.82564 1.00000
  I45 I 0.40475 0.28249 0.32564 1.00000
  I46 I 0.04314 0.62225 0.71751 1.00000
  I47 I 0.67436 0.45686 0.57911 1.00000
  I48 I 0.28249 0.87775 0.95686 1.00000

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