Co2P3O10

Alexandria ALEX

Alex-ID: agm005243291 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Co2P3O10

Alex-ID

agm005243291

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

352.49

Å³

晶胞参数 a

8.4499

晶胞参数 b

4.7122

晶胞参数 c

8.9508

α 角

81.50

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

Co2P3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0270

eV/atom

形成能

-2.2645

eV/atom

校正后总能量

-228.0535

原始总能量

-206.5117

电子结构

间接带隙

0.1698

直接带隙

0.2401

费米能级态密度

4.2103

总磁矩

14.0039

μB

其他信息

原型 ID

A2B3C10_5_spg11

分解产物

Co(PO3)2 CoPO4

计算时间

2023-05-14 06:02:04.826266

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: agm005243291).

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 agm005243291
data_agm005243291
_cell_length_a     8.44991
_cell_length_b     4.71224
_cell_length_c     8.95075
_cell_angle_alpha  81.50225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.48873
_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 0.07023 0.94846 0.32974 1.00000
  Co2 Co 0.92977 0.05154 0.67026 1.00000
  Co3 Co 0.42977 0.94846 0.32974 1.00000
  Co4 Co 0.57023 0.05154 0.67026 1.00000
  P1 P 0.75000 0.33109 0.18742 1.00000
  P2 P 0.25000 0.52622 0.14900 1.00000
  P3 P 0.25000 0.66891 0.81258 1.00000
  P4 P 0.25000 0.38867 0.53932 1.00000
  P5 P 0.75000 0.61133 0.46068 1.00000
  P6 P 0.75000 0.47378 0.85100 1.00000
  O1 O 0.25000 0.40705 0.71592 1.00000
  O2 O 0.40277 0.22547 0.51103 1.00000
  O3 O 0.59723 0.77453 0.48897 1.00000
  O4 O 0.59901 0.31280 0.82064 1.00000
  O5 O 0.75000 0.30070 0.54643 1.00000
  O6 O 0.25000 0.47788 0.97558 1.00000
  O7 O 0.25000 0.21412 0.23432 1.00000
  O8 O 0.40099 0.68720 0.17936 1.00000
  O9 O 0.09766 0.83070 0.78819 1.00000
  O10 O 0.25000 0.69930 0.45357 1.00000
  O11 O 0.59766 0.16930 0.21181 1.00000
  O12 O 0.75000 0.52212 0.02442 1.00000
  O13 O 0.90277 0.77453 0.48897 1.00000
  O14 O 0.75000 0.59295 0.28408 1.00000
  O15 O 0.09723 0.22547 0.51103 1.00000
  O16 O 0.40234 0.83070 0.78819 1.00000
  O17 O 0.75000 0.78588 0.76568 1.00000
  O18 O 0.90099 0.31280 0.82064 1.00000
  O19 O 0.09901 0.68720 0.17936 1.00000
  O20 O 0.90234 0.16930 0.21181 1.00000

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