Ba3SrY2(IrO6)2

Alexandria ALEX

Alex-ID: agm010755073 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba3SrY2(IrO6)2

Alex-ID

agm010755073

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

297.94

Å³

晶胞参数 a

5.9520

晶胞参数 b

5.9520

晶胞参数 c

8.4103

α 角

90.22

β 角

89.97

γ 角

90.16

组成

元素组成（原子分数）

组成信息

化学式

Ba3SrY2(IrO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0096

eV/atom

形成能

-2.7550

eV/atom

校正后总能量

-152.7051

原始总能量

-144.2776

电子结构

间接带隙

0.0000

直接带隙

0.0165

费米能级态密度

6.4576

总磁矩

4.0820

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ba2YIrO6 Sr2YIrO6

计算时间

2024-07-24 06:45:00.414753

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: agm010755073).

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 agm010755073
data_agm010755073
_cell_length_a     5.95203
_cell_length_b     5.95195
_cell_length_c     8.41032
_cell_angle_alpha  90.21755
_cell_angle_beta   89.97098
_cell_angle_gamma  90.16268
_cell_volume       297.94206
_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
  Ba1 Ba 0.74986 0.74906 0.50020 1.00000
  Ba2 Ba 0.24962 0.24993 0.99999 1.00000
  Ba3 Ba 0.25228 0.24855 0.50008 1.00000
  Sr1 Sr 0.74485 0.75871 0.99905 1.00000
  Y1 Y 0.75128 0.25128 0.75128 1.00000
  Y2 Y 0.24854 0.74886 0.24866 1.00000
  Ir1 Ir 0.74887 0.24900 0.24793 1.00000
  Ir2 Ir 0.25145 0.75056 0.75216 1.00000
  O1 O 0.22877 0.73468 0.51530 1.00000
  O2 O 0.72856 0.22366 0.01372 1.00000
  O3 O 0.99424 0.02296 0.24462 1.00000
  O4 O 0.49521 0.52291 0.74981 1.00000
  O5 O 0.77075 0.26643 0.48469 1.00000
  O6 O 0.28271 0.76573 0.98637 1.00000
  O7 O 0.00672 0.97743 0.75858 1.00000
  O8 O 0.50295 0.47420 0.25069 1.00000
  O9 O 0.48090 0.99194 0.73309 1.00000
  O10 O 0.96829 0.50011 0.22484 1.00000
  O11 O 0.52543 0.00159 0.26603 1.00000
  O12 O 0.01874 0.51243 0.77291 1.00000

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