Na2Sr4I9

Alexandria ALEX

Alex-ID: agm005645044 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Na2Sr4I9

Alex-ID

agm005645044

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

1,358.43

Å³

晶胞参数 a

8.2322

晶胞参数 b

8.2338

晶胞参数 c

23.1381

α 角

90.02

β 角

90.03

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

Na2Sr4I9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0615

eV/atom

形成能

-1.4704

eV/atom

校正后总能量

-90.8078

原始总能量

-90.8078

电子结构

间接带隙

0.0110

直接带隙

0.0996

费米能级态密度

10.0964

总磁矩

0.0042

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

Na SrI2 NaI

计算时间

2023-06-16 22:40:28.772834

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: agm005645044).

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 agm005645044
data_agm005645044
_cell_length_a     8.23220
_cell_length_b     8.23380
_cell_length_c     23.13812
_cell_angle_alpha  90.02235
_cell_angle_beta   90.03237
_cell_angle_gamma  60.01448
_cell_volume       1358.43162
_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 0.99953 0.00014 0.34169 1.00000
  Na2 Na 0.99960 0.99989 0.15822 1.00000
  Na3 Na 0.00047 0.99986 0.65831 1.00000
  Na4 Na 0.00040 0.00011 0.84178 1.00000
  Sr1 Sr 0.33361 0.33358 0.99064 1.00000
  Sr2 Sr 0.33340 0.33332 0.49061 1.00000
  Sr3 Sr 0.66639 0.66642 0.00936 1.00000
  Sr4 Sr 0.33269 0.33332 0.17834 1.00000
  Sr5 Sr 0.66660 0.66668 0.50939 1.00000
  Sr6 Sr 0.66624 0.66673 0.32152 1.00000
  Sr7 Sr 0.33376 0.33327 0.67848 1.00000
  Sr8 Sr 0.66731 0.66668 0.82166 1.00000
  I1 I 0.00047 0.30951 0.75009 1.00000
  I2 I 0.30985 0.69047 0.75013 1.00000
  I3 I 0.69103 0.99982 0.75001 1.00000
  I4 I 0.99953 0.69049 0.24991 1.00000
  I5 I 0.69015 0.30953 0.24987 1.00000
  I6 I 0.30897 0.00018 0.24999 1.00000
  I7 I 0.66833 0.97706 0.41566 1.00000
  I8 I 0.97680 0.35467 0.41563 1.00000
  I9 I 0.35415 0.66856 0.41565 1.00000
  I10 I 0.64524 0.02272 0.08434 1.00000
  I11 I 0.33150 0.64554 0.08445 1.00000
  I12 I 0.02286 0.33078 0.08407 1.00000
  I13 I 0.33167 0.02294 0.58434 1.00000
  I14 I 0.02320 0.64533 0.58437 1.00000
  I15 I 0.64585 0.33144 0.58435 1.00000
  I16 I 0.35476 0.97728 0.91566 1.00000
  I17 I 0.66850 0.35446 0.91555 1.00000
  I18 I 0.97714 0.66922 0.91593 1.00000

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