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BaY2CuO5

Alexandria ALEX

Alex-ID: agm005175607 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
BaY2CuO5
Alex-ID
agm005175607
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
250.40
ų
晶胞参数 a
6.5630
Å
晶胞参数 b
6.5630
Å
晶胞参数 c
7.4385
Å
α 角
116.18
°
β 角
116.18
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaY2CuO5
Ba
2.00 · 11.1%
Y
4.00 · 22.2%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1055
eV/atom
形成能
-2.9780
eV/atom
校正后总能量
-141.2033
eV
原始总能量
-134.1804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0220
eV
费米能级态密度
11.5358
总磁矩
2.0423
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

BaCuO2 Y2O3

计算时间

2023-01-17 11:18:20.838333

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: agm005175607).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005175607
data_agm005175607
_cell_length_a     6.56296
_cell_length_b     6.56296
_cell_length_c     7.43854
_cell_angle_alpha  116.17702
_cell_angle_beta   116.17702
_cell_angle_gamma  90.00000
_cell_volume       250.39766
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Y1 Y 0.17276 0.32724 0.00000 1.00000
  Y2 Y 0.67276 0.17276 0.00000 1.00000
  Y3 Y 0.32724 0.82724 1.00000 1.00000
  Y4 Y 0.82724 0.67276 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98294 0.48294 0.24869 1.00000
  O2 O 0.73425 0.23425 0.75131 1.00000
  O3 O 0.01706 0.51706 0.75131 1.00000
  O4 O 0.23425 0.01706 0.75131 1.00000
  O5 O 0.51706 0.73425 0.75131 1.00000
  O6 O 0.76575 0.98294 0.24869 1.00000
  O7 O 0.48294 0.26575 0.24869 1.00000
  O8 O 0.26575 0.76575 0.24869 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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