Ba2Y(CuO2)4

Alexandria ALEX

Alex-ID: agm005223683 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ba2Y(CuO2)4

Alex-ID

agm005223683

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

216.71

Å³

晶胞参数 a

14.6734

晶胞参数 b

14.6734

晶胞参数 c

3.8510

α 角

90.00

β 角

90.00

γ 角

164.85

组成

元素组成（原子分数）

组成信息

化学式

Ba2Y(CuO2)4

2.00 · 13.3%

1.00 · 6.7%

4.00 · 26.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.3433

eV/atom

形成能

-1.6865

eV/atom

校正后总能量

-91.9114

原始总能量

-86.2930

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4438

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_123_spg65

分解产物

Ba2Y(CuO2)4

计算时间

2023-05-07 00:09:01.159339

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: agm005223683).

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 agm005223683
data_agm005223683
_cell_length_a     14.67344
_cell_length_b     14.67344
_cell_length_c     3.85101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.84940
_cell_volume       216.70672
_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 0.63664 0.36336 0.50000 1.00000
  Ba2 Ba 0.36336 0.63664 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.78506 0.21494 0.00000 1.00000
  Cu2 Cu 0.08293 0.91707 0.00000 1.00000
  Cu3 Cu 0.21494 0.78506 0.00000 1.00000
  Cu4 Cu 0.91707 0.08293 0.00000 1.00000
  O1 O 0.15103 0.84897 0.00000 1.00000
  O2 O 0.05935 0.94065 0.50000 1.00000
  O3 O 0.94065 0.05935 0.50000 1.00000
  O4 O 0.55771 0.44229 0.00000 1.00000
  O5 O 0.72023 0.27977 0.00000 1.00000
  O6 O 0.44229 0.55771 0.00000 1.00000
  O7 O 0.84897 0.15103 0.00000 1.00000
  O8 O 0.27977 0.72023 0.00000 1.00000

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