Ba4CaY(CuO2)8

Alexandria ALEX

Alex-ID: agm010816652 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Ba4CaY(CuO2)8

Alex-ID

agm010816652

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

417.67

Å³

晶胞参数 a

7.7424

晶胞参数 b

3.8884

晶胞参数 c

14.0083

α 角

90.00

β 角

97.95

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba4CaY(CuO2)8

4.00 · 13.3%

1.00 · 3.3%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0203

eV/atom

形成能

-1.9292

eV/atom

校正后总能量

-186.6414

原始总能量

-175.4048

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.4392

总磁矩

0.0001

μB

其他信息

原型 ID

ABC4D8E16_1_spg10

分解产物

Ba2(CuO2)3 Ba2Y(CuO2)4 CaCu3O4 CaO

计算时间

2024-12-09 00:41:00

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: agm010816652).

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 agm010816652
data_agm010816652
_cell_length_a     7.74243
_cell_length_b     3.88836
_cell_length_c     14.00825
_cell_angle_alpha  90.00000
_cell_angle_beta   97.95048
_cell_angle_gamma  90.00000
_cell_volume       417.66976
_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 0.43262 0.50000 0.73029 1.00000
  Ba2 Ba 0.93340 0.50000 0.73331 1.00000
  Ba3 Ba 0.06660 0.50000 0.26669 1.00000
  Ba4 Ba 0.56738 0.50000 0.26971 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.14364 0.00000 0.57504 1.00000
  Cu2 Cu 0.64407 0.00000 0.57505 1.00000
  Cu3 Cu 0.35593 0.00000 0.42495 1.00000
  Cu4 Cu 0.85636 0.00000 0.42496 1.00000
  Cu5 Cu 0.21753 0.00000 0.87607 1.00000
  Cu6 Cu 0.72053 0.00000 0.87603 1.00000
  Cu7 Cu 0.27947 0.00000 0.12397 1.00000
  Cu8 Cu 0.78247 0.00000 0.12393 1.00000
  O1 O 0.23198 0.50000 0.89166 1.00000
  O2 O 0.71389 0.50000 0.89168 1.00000
  O3 O 0.28611 0.50000 0.10832 1.00000
  O4 O 0.76802 0.50000 0.10834 1.00000
  O5 O 0.17766 0.00000 0.70771 1.00000
  O6 O 0.67638 0.00000 0.70771 1.00000
  O7 O 0.32362 0.00000 0.29229 1.00000
  O8 O 0.82234 0.00000 0.29229 1.00000
  O9 O 0.39032 0.00000 0.56141 1.00000
  O10 O 0.89046 0.00000 0.56134 1.00000
  O11 O 0.10954 0.00000 0.43866 1.00000
  O12 O 0.60968 0.00000 0.43859 1.00000
  O13 O 0.47432 0.00000 0.89720 1.00000
  O14 O 0.97239 0.00000 0.88942 1.00000
  O15 O 0.02761 0.00000 0.11058 1.00000
  O16 O 0.52568 0.00000 0.10280 1.00000

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