Ba2SrO11

Alexandria ALEX

Alex-ID: agm020273967 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ba2SrO11

Alex-ID

agm020273967

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

482.47

Å³

晶胞参数 a

9.0795

晶胞参数 b

9.0795

晶胞参数 c

9.9793

α 角

52.13

β 角

52.13

γ 角

54.01

组成

元素组成（原子分数）

组成信息

化学式

Ba2SrO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

能量与稳定性

凸包上方能量

0.0325

eV/atom

形成能

-1.6945

eV/atom

校正后总能量

-167.5967

原始总能量

-152.1463

电子结构

间接带隙

0.0000

直接带隙

0.0212

费米能级态密度

16.8064

总磁矩

8.0847

μB

其他信息

原型 ID

AB2C11_185_spg5

分解产物

BaSrO5 SrO4 BaO4

计算时间

2024-09-05 16:07:51.346151

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: agm020273967).

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 agm020273967
data_agm020273967
_cell_length_a     9.07949
_cell_length_b     9.07949
_cell_length_c     9.97928
_cell_angle_alpha  52.13374
_cell_angle_beta   52.13374
_cell_angle_gamma  54.01227
_cell_volume       482.47419
_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 0.26292 0.09117 0.10560 1.00000
  Ba2 Ba 0.70509 0.88552 0.38140 1.00000
  Ba3 Ba 0.11448 0.29491 0.61860 1.00000
  Ba4 Ba 0.90883 0.73708 0.89440 1.00000
  Sr1 Sr 0.46856 0.53144 0.50000 1.00000
  Sr2 Sr 0.47735 0.52265 0.00000 1.00000
  O1 O 0.29746 0.27936 0.75982 1.00000
  O2 O 0.57299 0.55271 0.68274 1.00000
  O3 O 0.00488 0.87373 0.41019 1.00000
  O4 O 0.12627 0.99512 0.58981 1.00000
  O5 O 0.88910 0.22050 0.06140 1.00000
  O6 O 0.77950 0.11090 0.93860 1.00000
  O7 O 0.72064 0.70254 0.24018 1.00000
  O8 O 0.44729 0.42701 0.31726 1.00000
  O9 O 0.53958 0.91686 0.73024 1.00000
  O10 O 0.08314 0.46042 0.26976 1.00000
  O11 O 0.18123 0.44550 0.09875 1.00000
  O12 O 0.09405 0.61985 0.24917 1.00000
  O13 O 0.38015 0.90595 0.75083 1.00000
  O14 O 0.55450 0.81877 0.90125 1.00000
  O15 O 0.65236 0.13759 0.89497 1.00000
  O16 O 0.30245 0.90721 0.48128 1.00000
  O17 O 0.46474 0.26053 0.32082 1.00000
  O18 O 0.73947 0.53526 0.67918 1.00000
  O19 O 0.56746 0.78402 0.18363 1.00000
  O20 O 0.21598 0.43254 0.81637 1.00000
  O21 O 0.86241 0.34764 0.10503 1.00000
  O22 O 0.09279 0.69755 0.51872 1.00000

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