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Na3SrIn3I8

Alexandria ALEX

Alex-ID: agm004702000 · 空间群: R-3m (#166)

基础信息

化学式
Na3SrIn3I8
Alex-ID
agm004702000
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
629.90
ų
晶胞参数 a
9.4702
Å
晶胞参数 b
9.4774
Å
晶胞参数 c
9.7777
Å
α 角
119.01
°
β 角
90.00
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
Na3SrIn3I8
Na
3.00 · 20.0%
Sr
1.00 · 6.7%
In
3.00 · 20.0%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
-1.0139
eV/atom
校正后总能量
-41.5648
eV
原始总能量
-41.5648
eV

电子结构

间接带隙
2.3802
eV
直接带隙
2.4741
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Sr(In3I4)2 NaI SrI2

计算时间

2023-02-09 03:23:14.698134

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: agm004702000).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004702000
data_agm004702000
_cell_length_a     9.47016
_cell_length_b     9.47736
_cell_length_c     9.77774
_cell_angle_alpha  119.00910
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97488
_cell_volume       629.90263
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  I1 I 0.25810 0.51620 0.27485 1.00000
  I2 I 0.74190 0.48380 0.72515 1.00000
  I3 I 0.75743 0.51486 0.27252 1.00000
  I4 I 0.24257 0.48514 0.72748 1.00000
  I5 I 0.75737 0.01517 0.27273 1.00000
  I6 I 0.24263 0.98483 0.72727 1.00000
  I7 I 0.25780 0.01517 0.27273 1.00000
  I8 I 0.74220 0.98483 0.72727 1.00000
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