Co(PO2)2

Alexandria ALEX

Alex-ID: agm005230730 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

Co(PO2)2

Alex-ID

agm005230730

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

291.34

Å³

晶胞参数 a

5.4174

晶胞参数 b

6.5234

晶胞参数 c

8.2439

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

Co(PO2)2

2.00 · 14.3%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.3828

eV/atom

形成能

-1.7502

eV/atom

校正后总能量

-100.0556

原始总能量

-90.6892

电子结构

间接带隙

1.8888

直接带隙

1.9287

费米能级态密度

0.0000

总磁矩

5.9991

μB

其他信息

原型 ID

AB2C4_550_spg51

分解产物

CoP2 Co(PO3)2

计算时间

2023-05-06 19:24:26.634296

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: agm005230730).

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 agm005230730
data_agm005230730
_cell_length_a     5.41736
_cell_length_b     6.52342
_cell_length_c     8.24389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.33643
_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
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.75000 0.34208 1.00000
  P2 P 0.00000 0.25000 0.65792 1.00000
  P3 P 0.50000 0.75000 0.85728 1.00000
  P4 P 0.50000 0.25000 0.14272 1.00000
  O1 O 0.00000 0.05469 0.76084 1.00000
  O2 O 0.00000 0.94531 0.23916 1.00000
  O3 O 0.00000 0.44531 0.76084 1.00000
  O4 O 0.00000 0.55469 0.23916 1.00000
  O5 O 0.26799 0.75000 0.96516 1.00000
  O6 O 0.73201 0.25000 0.03484 1.00000
  O7 O 0.73201 0.75000 0.96516 1.00000
  O8 O 0.26799 0.25000 0.03484 1.00000

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