Ba2CuP2O9

Alexandria ALEX

Alex-ID: agm005279291 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ba2CuP2O9

Alex-ID

agm005279291

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

441.06

Å³

晶胞参数 a

8.6180

晶胞参数 b

8.6180

晶胞参数 c

12.5597

α 角

57.43

β 角

57.43

γ 角

34.94

组成

元素组成（原子分数）

组成信息

化学式

Ba2CuP2O9

4.00 · 14.3%

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1651

eV/atom

形成能

-2.5382

eV/atom

校正后总能量

-197.9685

原始总能量

-185.3273

电子结构

间接带隙

0.3017

直接带隙

0.3034

费米能级态密度

0.2642

总磁矩

6.0304

μB

其他信息

原型 ID

AB2C2D9_47_spg15

分解产物

Cu5O6 CuO5 Ba2P2O7

计算时间

2023-05-12 07:26:15.367179

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: agm005279291).

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 agm005279291
data_agm005279291
_cell_length_a     8.61795
_cell_length_b     8.61795
_cell_length_c     12.55970
_cell_angle_alpha  57.42821
_cell_angle_beta   57.42821
_cell_angle_gamma  34.94469
_cell_volume       441.06082
_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 0.15118 0.63870 0.68030 1.00000
  Ba2 Ba 0.36130 0.84882 0.81970 1.00000
  Ba3 Ba 0.84882 0.36130 0.31970 1.00000
  Ba4 Ba 0.63870 0.15118 0.18030 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  P1 P 0.39279 0.90857 0.47087 1.00000
  P2 P 0.09143 0.60721 0.02913 1.00000
  P3 P 0.60721 0.09143 0.52913 1.00000
  P4 P 0.90857 0.39279 0.97087 1.00000
  O1 O 0.22674 0.21766 0.40659 1.00000
  O2 O 0.78234 0.77326 0.09341 1.00000
  O3 O 0.77326 0.78234 0.59341 1.00000
  O4 O 0.21766 0.22674 0.90659 1.00000
  O5 O 0.70874 0.71984 0.41787 1.00000
  O6 O 0.28016 0.29126 0.08213 1.00000
  O7 O 0.29126 0.28016 0.58213 1.00000
  O8 O 0.71984 0.70874 0.91787 1.00000
  O9 O 0.32556 0.83619 0.42502 1.00000
  O10 O 0.16381 0.67444 0.07498 1.00000
  O11 O 0.67444 0.16381 0.57498 1.00000
  O12 O 0.83619 0.32556 0.92502 1.00000
  O13 O 0.30536 0.87576 0.61913 1.00000
  O14 O 0.12424 0.69464 0.88087 1.00000
  O15 O 0.69464 0.12424 0.38087 1.00000
  O16 O 0.87576 0.30536 0.11913 1.00000
  O17 O 0.43092 0.56908 0.25000 1.00000
  O18 O 0.56908 0.43092 0.75000 1.00000

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