Sr2YO11

Alexandria ALEX

Alex-ID: agm020046793 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr2YO11

Alex-ID

agm020046793

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

461.47

Å³

晶胞参数 a

8.1878

晶胞参数 b

8.1959

晶胞参数 c

8.8494

α 角

112.09

β 角

106.05

γ 角

109.32

组成

元素组成（原子分数）

组成信息

化学式

Sr2YO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

能量与稳定性

凸包上方能量

0.1425

eV/atom

形成能

-1.8154

eV/atom

校正后总能量

-179.5948

原始总能量

-164.1444

电子结构

间接带隙

0.0803

直接带隙

0.0938

费米能级态密度

5.7263

总磁矩

6.0420

μB

其他信息

原型 ID

AB2C11_217_spg1

分解产物

YO2 SrO4 SrO10

计算时间

2024-10-25 04:18:15.345361

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: agm020046793).

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 agm020046793
data_agm020046793
_cell_length_a     8.18782
_cell_length_b     8.19595
_cell_length_c     8.84944
_cell_angle_alpha  112.09036
_cell_angle_beta   106.05456
_cell_angle_gamma  109.31785
_cell_volume       461.47346
_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 0.10912 0.26604 0.78550 1.00000
  Sr2 Sr 0.15331 0.77591 0.29250 1.00000
  Sr3 Sr 0.09838 0.81988 0.83462 1.00000
  Sr4 Sr 0.07009 0.24045 0.30460 1.00000
  Y1 Y 0.56020 0.65102 0.66337 1.00000
  Y2 Y 0.47841 0.28648 0.22178 1.00000
  O1 O 0.28084 0.48484 0.66971 1.00000
  O2 O 0.76584 0.47662 0.17041 1.00000
  O3 O 0.32507 0.77038 0.07152 1.00000
  O4 O 0.82713 0.90518 0.67163 1.00000
  O5 O 0.96274 0.36283 0.08377 1.00000
  O6 O 0.24517 0.04069 0.20496 1.00000
  O7 O 0.56730 0.89980 0.43425 1.00000
  O8 O 0.05349 0.01989 0.46306 1.00000
  O9 O 0.78842 0.33492 0.53939 1.00000
  O10 O 0.76024 0.88356 0.99760 1.00000
  O11 O 0.28718 0.16646 0.94459 1.00000
  O12 O 0.80179 0.73048 0.94158 1.00000
  O13 O 0.74735 0.49623 0.56231 1.00000
  O14 O 0.14483 0.65401 0.53843 1.00000
  O15 O 0.39149 0.48305 0.37357 1.00000
  O16 O 0.66882 0.83414 0.38186 1.00000
  O17 O 0.24919 0.10877 0.57340 1.00000
  O18 O 0.77278 0.31849 0.04890 1.00000
  O19 O 0.70318 0.97412 0.70218 1.00000
  O20 O 0.14446 0.60663 0.97233 1.00000
  O21 O 0.74824 0.22279 0.35988 1.00000
  O22 O 0.29492 0.68634 0.69230 1.00000

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