BaSr3Y2(OsO6)2

Alexandria ALEX

Alex-ID: agm010794732 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaSr3Y2(OsO6)2

Alex-ID

agm010794732

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

289.85

Å³

晶胞参数 a

5.8703

晶胞参数 b

5.9137

晶胞参数 c

8.3502

α 角

90.71

β 角

90.08

γ 角

90.39

组成

元素组成（原子分数）

组成信息

化学式

BaSr3Y2(OsO6)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

0.0121

eV/atom

形成能

-2.8655

eV/atom

校正后总能量

-159.1844

原始总能量

-150.7569

电子结构

间接带隙

0.1311

直接带隙

0.1311

费米能级态密度

1.7837

总磁矩

6.0109

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2YOsO6 Ba2YOsO6

计算时间

2024-12-28 11:24:54

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: agm010794732).

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 agm010794732
data_agm010794732
_cell_length_a     5.87029
_cell_length_b     5.91374
_cell_length_c     8.35022
_cell_angle_alpha  90.71369
_cell_angle_beta   90.07881
_cell_angle_gamma  90.38991
_cell_volume       289.85134
_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 0.75126 0.75101 0.99790 1.00000
  Sr1 Sr 0.75411 0.73985 0.50439 1.00000
  Sr2 Sr 0.25183 0.24359 0.00735 1.00000
  Sr3 Sr 0.24426 0.26248 0.49698 1.00000
  Y1 Y 0.74759 0.24827 0.74853 1.00000
  Y2 Y 0.25305 0.75218 0.25185 1.00000
  Os1 Os 0.75228 0.25054 0.25273 1.00000
  Os2 Os 0.24747 0.74941 0.74691 1.00000
  O1 O 0.20443 0.70462 0.51334 1.00000
  O2 O 0.70696 0.22080 0.01584 1.00000
  O3 O 0.02636 0.05419 0.24707 1.00000
  O4 O 0.52060 0.55221 0.73805 1.00000
  O5 O 0.79492 0.29332 0.48633 1.00000
  O6 O 0.27836 0.79526 0.98356 1.00000
  O7 O 0.97373 0.94580 0.74381 1.00000
  O8 O 0.47913 0.44806 0.25646 1.00000
  O9 O 0.44428 0.01955 0.71034 1.00000
  O10 O 0.95941 0.51210 0.22063 1.00000
  O11 O 0.55428 0.98175 0.29147 1.00000
  O12 O 0.05570 0.47501 0.78648 1.00000

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