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BaSrYCu3PbO7

Alexandria ALEX

Alex-ID: agm005252286 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
BaSrYCu3PbO7
Alex-ID
agm005252286
元素数
6
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
209.99
ų
晶胞参数 a
14.3641
Å
晶胞参数 b
14.3641
Å
晶胞参数 c
3.8632
Å
α 角
82.94
°
β 角
82.94
°
γ 角
15.40
°

组成

元素组成（原子分数）
组成信息
化学式
BaSrYCu3PbO7
Ba
1.00 · 7.1%
Sr
1.00 · 7.1%
Y
1.00 · 7.1%
Cu
3.00 · 21.4%
Pb
1.00 · 7.1%
O
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0200
eV/atom
形成能
-2.1232
eV/atom
校正后总能量
-90.6964
eV
原始总能量
-85.7803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0407
eV
费米能级态密度
2.0343
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE3F7_2_spg8

分解产物

Ba2Y(CuO2)4 SrCuO2 Ba(CuO)2 Y2O3 PbO

计算时间

2023-05-06 20:56:38.919921

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: agm005252286).

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 agm005252286
data_agm005252286
_cell_length_a     14.36406
_cell_length_b     14.36406
_cell_length_c     3.86320
_cell_angle_alpha  82.93684
_cell_angle_beta   82.93684
_cell_angle_gamma  15.39699
_cell_volume       209.99333
_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 0.31044 0.31044 0.67287 1.00000
  Sr1 Sr 0.56836 0.56836 0.43044 1.00000
  Y1 Y 0.44349 0.44349 0.55252 1.00000
  Cu1 Cu 0.00404 0.00404 0.99682 1.00000
  Cu2 Cu 0.14965 0.14965 0.83285 1.00000
  Cu3 Cu 0.88597 0.88597 0.10479 1.00000
  Pb1 Pb 0.71110 0.71110 0.29126 1.00000
  O1 O 0.78934 0.78934 0.19003 1.00000
  O2 O 0.08609 0.08609 0.94699 1.00000
  O3 O 0.49630 0.49630 0.00405 1.00000
  O4 O 0.99641 0.99641 0.50417 1.00000
  O5 O 0.89307 0.89307 0.59834 1.00000
  O6 O 0.39325 0.39325 0.09834 1.00000
  O7 O 0.21448 0.21448 0.69152 1.00000
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