Ba4CaPu(Cu3O7)2

Alexandria ALEX

Alex-ID: agm010381102 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba4CaPu(Cu3O7)2

Alex-ID

agm010381102

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

376.50

Å³

晶胞参数 a

5.5120

晶胞参数 b

5.5120

晶胞参数 c

12.9812

α 角

77.78

β 角

77.78

γ 角

89.28

组成

元素组成（原子分数）

组成信息

化学式

Ba4CaPu(Cu3O7)2

4.00 · 15.4%

1.00 · 3.8%

6.00 · 23.1%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.1552

eV/atom

形成能

-2.0047

eV/atom

校正后总能量

-170.5219

原始总能量

-160.6898

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

18.1071

总磁矩

0.5421

μB

其他信息

原型 ID

ABC4D6E14_8_spg12

分解产物

Ba2(CuO2)3 Ba2CaPuO6 Ba(CuO)2 CuO

计算时间

2024-07-11 23:57:55.352634

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: agm010381102).

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 agm010381102
data_agm010381102
_cell_length_a     5.51201
_cell_length_b     5.51201
_cell_length_c     12.98122
_cell_angle_alpha  77.77557
_cell_angle_beta   77.77557
_cell_angle_gamma  89.28215
_cell_volume       376.50052
_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 0.14529 0.14529 0.19568 1.00000
  Ba2 Ba 0.34689 0.34689 0.79937 1.00000
  Ba3 Ba 0.65311 0.65311 0.20063 1.00000
  Ba4 Ba 0.85471 0.85471 0.80432 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.31618 0.68382 0.00000 1.00000
  Cu2 Cu 0.68382 0.31618 0.00000 1.00000
  Cu3 Cu 0.06354 0.56262 0.37276 1.00000
  Cu4 Cu 0.43738 0.93646 0.62724 1.00000
  Cu5 Cu 0.56262 0.06354 0.37276 1.00000
  Cu6 Cu 0.93646 0.43738 0.62724 1.00000
  O1 O 0.70447 0.70447 0.61456 1.00000
  O2 O 0.70302 0.18270 0.61530 1.00000
  O3 O 0.32643 0.32643 0.99717 1.00000
  O4 O 0.17425 0.67346 0.14838 1.00000
  O5 O 0.32654 0.82575 0.85162 1.00000
  O6 O 0.81749 0.81749 0.38535 1.00000
  O7 O 0.81730 0.29698 0.38470 1.00000
  O8 O 0.18270 0.70302 0.61530 1.00000
  O9 O 0.18251 0.18251 0.61465 1.00000
  O10 O 0.67346 0.17425 0.14838 1.00000
  O11 O 0.82575 0.32654 0.85162 1.00000
  O12 O 0.67357 0.67357 0.00283 1.00000
  O13 O 0.29698 0.81730 0.38470 1.00000
  O14 O 0.29553 0.29553 0.38544 1.00000

获取直接链接