Sr3Ir2O9

Alexandria ALEX

Alex-ID: agm005609062 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Sr3Ir2O9

Alex-ID

agm005609062

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

379.80

Å³

晶胞参数 a

7.2727

晶胞参数 b

7.2727

晶胞参数 c

7.2727

α 角

84.57

β 角

84.57

γ 角

84.57

组成

元素组成（原子分数）

组成信息

化学式

Sr3Ir2O9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0612

eV/atom

形成能

-2.0754

eV/atom

校正后总能量

-192.9394

原始总能量

-180.2982

电子结构

间接带隙

0.0062

直接带隙

0.0406

费米能级态密度

10.8372

总磁矩

11.1370

μB

其他信息

原型 ID

A2B3C9_26_spg167

分解产物

Sr8Ir4O21 SrO10 Sr4Ir6O19

计算时间

2023-06-14 09:12:36.498612

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: agm005609062).

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 agm005609062
data_agm005609062
_cell_length_a     7.27273
_cell_length_b     7.27273
_cell_length_c     7.27273
_cell_angle_alpha  84.56728
_cell_angle_beta   84.56728
_cell_angle_gamma  84.56728
_cell_volume       379.79654
_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
  Sr1 Sr 0.41527 0.75000 0.08473 1.00000
  Sr2 Sr 0.25000 0.91527 0.58473 1.00000
  Sr3 Sr 0.91527 0.58473 0.25000 1.00000
  Sr4 Sr 0.08473 0.41527 0.75000 1.00000
  Sr5 Sr 0.75000 0.08473 0.41527 1.00000
  Sr6 Sr 0.58473 0.25000 0.91527 1.00000
  Ir1 Ir 0.14859 0.14859 0.14859 1.00000
  Ir2 Ir 0.64859 0.64859 0.64859 1.00000
  Ir3 Ir 0.85141 0.85141 0.85141 1.00000
  Ir4 Ir 0.35141 0.35141 0.35141 1.00000
  O1 O 0.74245 0.91701 0.08374 1.00000
  O2 O 0.08299 0.91626 0.25755 1.00000
  O3 O 0.25000 0.40599 0.09401 1.00000
  O4 O 0.58299 0.75755 0.41626 1.00000
  O5 O 0.59401 0.90599 0.75000 1.00000
  O6 O 0.90599 0.75000 0.59401 1.00000
  O7 O 0.24245 0.58374 0.41701 1.00000
  O8 O 0.58374 0.41701 0.24245 1.00000
  O9 O 0.91626 0.25755 0.08299 1.00000
  O10 O 0.08374 0.74245 0.91701 1.00000
  O11 O 0.41626 0.58299 0.75755 1.00000
  O12 O 0.40599 0.09401 0.25000 1.00000
  O13 O 0.75755 0.41626 0.58299 1.00000
  O14 O 0.09401 0.25000 0.40599 1.00000
  O15 O 0.41701 0.24245 0.58374 1.00000
  O16 O 0.75000 0.59401 0.90599 1.00000
  O17 O 0.91701 0.08374 0.74245 1.00000
  O18 O 0.25755 0.08299 0.91626 1.00000

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