Be2CuO3

Alexandria ALEX

Alex-ID: agm071245055 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Be2CuO3

Alex-ID

agm071245055

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

308.15

Å³

晶胞参数 a

6.7544

晶胞参数 b

6.7544

晶胞参数 c

6.7544

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Be2CuO3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.3343

eV/atom

形成能

-2.0440

eV/atom

校正后总能量

-155.0039

原始总能量

-146.5764

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.2217

总磁矩

4.0826

μB

其他信息

原型 ID

AB2C3_6000_spg212

分解产物

CuO BeO

计算时间

2024-08-05 16:51:09.793753

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: agm071245055).

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 agm071245055
data_agm071245055
_cell_length_a     6.75442
_cell_length_b     6.75442
_cell_length_c     6.75442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.15124
_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
  Be1 Be 0.26350 0.26350 0.26350 1.00000
  Be2 Be 0.23650 0.73650 0.76350 1.00000
  Be3 Be 0.73650 0.76350 0.23650 1.00000
  Be4 Be 0.76350 0.23650 0.73650 1.00000
  Be5 Be 0.51350 0.01350 0.48650 1.00000
  Be6 Be 0.98650 0.98650 0.98650 1.00000
  Be7 Be 0.01350 0.48650 0.51350 1.00000
  Be8 Be 0.48650 0.51350 0.01350 1.00000
  Cu1 Cu 0.62500 0.62500 0.62500 1.00000
  Cu2 Cu 0.87500 0.37500 0.12500 1.00000
  Cu3 Cu 0.37500 0.12500 0.87500 1.00000
  Cu4 Cu 0.12500 0.87500 0.37500 1.00000
  O1 O 0.12500 0.67623 0.57377 1.00000
  O2 O 0.37500 0.32377 0.07377 1.00000
  O3 O 0.87500 0.17623 0.92623 1.00000
  O4 O 0.62500 0.82377 0.42623 1.00000
  O5 O 0.57377 0.12500 0.67623 1.00000
  O6 O 0.07377 0.37500 0.32377 1.00000
  O7 O 0.92623 0.87500 0.17623 1.00000
  O8 O 0.42623 0.62500 0.82377 1.00000
  O9 O 0.67623 0.57377 0.12500 1.00000
  O10 O 0.32377 0.07377 0.37500 1.00000
  O11 O 0.17623 0.92623 0.87500 1.00000
  O12 O 0.82377 0.42623 0.62500 1.00000

获取直接链接