BaSrYUO6

Alexandria ALEX

Alex-ID: agm011330643 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaSrYUO6

Alex-ID

agm011330643

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

326.70

Å³

晶胞参数 a

6.1115

晶胞参数 b

6.1572

晶胞参数 c

8.6820

α 角

89.96

β 角

89.88

γ 角

89.92

组成

元素组成（原子分数）

组成信息

化学式

BaSrYUO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0110

eV/atom

形成能

-3.6689

eV/atom

校正后总能量

-175.6027

原始总能量

-167.1753

电子结构

间接带隙

0.7791

直接带隙

0.7899

费米能级态密度

-0.4005

总磁矩

2.0000

μB

其他信息

原型 ID

ABCDE6_46_spg66

分解产物

Sr2YUO6 Ba2YUO6

计算时间

2024-04-10 08:03:32.083682

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: agm011330643).

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 agm011330643
data_agm011330643
_cell_length_a     6.11149
_cell_length_b     6.15717
_cell_length_c     8.68199
_cell_angle_alpha  89.95731
_cell_angle_beta   89.87531
_cell_angle_gamma  89.91895
_cell_volume       326.69719
_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 0.99390 0.97279 0.75014 1.00000
  Ba2 Ba 0.00610 0.02721 0.24986 1.00000
  Sr1 Sr 0.50508 0.46805 0.74992 1.00000
  Sr2 Sr 0.49492 0.53195 0.25008 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  O1 O 0.21825 0.79553 0.02892 1.00000
  O2 O 0.28346 0.29786 0.44942 1.00000
  O3 O 0.78175 0.20447 0.97108 1.00000
  O4 O 0.71654 0.70214 0.55058 1.00000
  O5 O 0.30006 0.28586 0.05146 1.00000
  O6 O 0.20614 0.77989 0.46627 1.00000
  O7 O 0.69994 0.71414 0.94854 1.00000
  O8 O 0.79386 0.22011 0.53373 1.00000
  O9 O 0.43228 0.04659 0.75687 1.00000
  O10 O 0.08846 0.50170 0.74285 1.00000
  O11 O 0.56772 0.95341 0.24313 1.00000
  O12 O 0.91154 0.49830 0.25715 1.00000

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