BaSrYNbO6

Alexandria ALEX

Alex-ID: agm005285269 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaSrYNbO6

Alex-ID

agm005285269

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

302.71

Å³

晶胞参数 a

5.9796

晶胞参数 b

5.9876

晶胞参数 c

8.4548

α 角

90.21

β 角

90.17

γ 角

89.75

组成

元素组成（原子分数）

组成信息

化学式

BaSrYNbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-3.4537

eV/atom

校正后总能量

-168.8622

原始总能量

-160.4348

电子结构

间接带隙

3.0825

直接带隙

3.0939

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Sr2YNbO6 Ba2YNbO6

计算时间

2023-05-08 13:16:28.801158

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: agm005285269).

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 agm005285269
data_agm005285269
_cell_length_a     5.97964
_cell_length_b     5.98760
_cell_length_c     8.45475
_cell_angle_alpha  90.21237
_cell_angle_beta   90.16895
_cell_angle_gamma  89.75464
_cell_volume       302.70557
_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 0.99483 0.98534 0.75005 1.00000
  Ba2 Ba 0.00517 0.01466 0.24995 1.00000
  Sr1 Sr 0.50073 0.47819 0.74927 1.00000
  Sr2 Sr 0.49927 0.52181 0.25073 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.21149 0.76128 0.02001 1.00000
  O2 O 0.29795 0.26896 0.45666 1.00000
  O3 O 0.78851 0.23872 0.97999 1.00000
  O4 O 0.70205 0.73104 0.54334 1.00000
  O5 O 0.26373 0.29267 0.04432 1.00000
  O6 O 0.23595 0.79139 0.48419 1.00000
  O7 O 0.73627 0.70733 0.95568 1.00000
  O8 O 0.76405 0.20861 0.51581 1.00000
  O9 O 0.45000 0.04167 0.73582 1.00000
  O10 O 0.06836 0.48384 0.76429 1.00000
  O11 O 0.55000 0.95833 0.26418 1.00000
  O12 O 0.93164 0.51616 0.23571 1.00000

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