BaSr3Y2(BiO6)2

Alexandria ALEX

Alex-ID: agm010831352 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaSr3Y2(BiO6)2

Alex-ID

agm010831352

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

313.90

Å³

晶胞参数 a

6.0128

晶胞参数 b

6.1041

晶胞参数 c

8.5527

α 角

89.95

β 角

89.82

γ 角

89.91

组成

元素组成（原子分数）

组成信息

化学式

BaSr3Y2(BiO6)2

1.00 · 5.0%

3.00 · 15.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0080

eV/atom

形成能

-2.8349

eV/atom

校正后总能量

-143.8749

原始总能量

-135.4474

电子结构

间接带隙

1.8560

直接带隙

1.9421

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2YBiO6 Ba2YBiO6

计算时间

2024-04-08 08:38:40

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: agm010831352).

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 agm010831352
data_agm010831352
_cell_length_a     6.01277
_cell_length_b     6.10411
_cell_length_c     8.55268
_cell_angle_alpha  89.95204
_cell_angle_beta   89.82242
_cell_angle_gamma  89.91094
_cell_volume       313.90343
_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 0.99233 0.47282 0.24976 1.00000
  Sr1 Sr 0.51298 0.95879 0.24963 1.00000
  Sr2 Sr 0.01011 0.54653 0.74912 1.00000
  Sr3 Sr 0.49174 0.03706 0.74891 1.00000
  Y1 Y 0.50009 0.49903 0.99671 1.00000
  Y2 Y 0.00034 0.00344 0.50169 1.00000
  Bi1 Bi 0.50094 0.49890 0.50383 1.00000
  Bi2 Bi 0.99914 0.00224 0.99701 1.00000
  O1 O 0.21511 0.29792 0.54907 1.00000
  O2 O 0.71257 0.20058 0.04696 1.00000
  O3 O 0.77955 0.71060 0.46766 1.00000
  O4 O 0.27850 0.79246 0.94866 1.00000
  O5 O 0.29508 0.78007 0.55228 1.00000
  O6 O 0.78939 0.72401 0.03784 1.00000
  O7 O 0.69462 0.21060 0.45293 1.00000
  O8 O 0.19933 0.28500 0.94891 1.00000
  O9 O 0.43414 0.53499 0.25783 1.00000
  O10 O 0.90855 0.97272 0.75619 1.00000
  O11 O 0.59462 0.46072 0.74360 1.00000
  O12 O 0.09088 0.01151 0.24140 1.00000

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