CoPO4

Alexandria ALEX

Alex-ID: agm005228609 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

CoPO4

Alex-ID

agm005228609

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

375.76

Å³

晶胞参数 a

5.0851

晶胞参数 b

7.5362

晶胞参数 c

9.9061

α 角

81.81

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

CoPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0560

eV/atom

形成能

-2.0712

eV/atom

校正后总能量

-179.1747

原始总能量

-160.4421

电子结构

间接带隙

0.9256

直接带隙

0.9353

费米能级态密度

-0.1558

总磁矩

15.9725

μB

其他信息

原型 ID

ABC4_2210_spg7

分解产物

CoPO4

计算时间

2022-12-13 04:31:07.664442

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: agm005228609).

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

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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 agm005228609
data_agm005228609
_cell_length_a     5.08513
_cell_length_b     7.53620
_cell_length_c     9.90611
_cell_angle_alpha  81.81199
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.75778
_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 0.86277 0.03061 0.08442 1.00000
  Co2 Co 0.33172 0.52034 0.25658 1.00000
  Co3 Co 0.13723 0.03061 0.58442 1.00000
  Co4 Co 0.66828 0.52034 0.75658 1.00000
  P1 P 0.67996 0.74439 0.01443 1.00000
  P2 P 0.83340 0.25999 0.32747 1.00000
  P3 P 0.32004 0.74439 0.51443 1.00000
  P4 P 0.16660 0.25999 0.82747 1.00000
  O1 O 0.04894 0.19070 0.96933 1.00000
  O2 O 0.50470 0.60012 0.09716 1.00000
  O3 O 0.78700 0.09798 0.24962 1.00000
  O4 O 0.94401 0.77738 0.08936 1.00000
  O5 O 0.02837 0.39013 0.24358 1.00000
  O6 O 0.57651 0.35693 0.35050 1.00000
  O7 O 0.95106 0.19070 0.46933 1.00000
  O8 O 0.26792 0.69106 0.37230 1.00000
  O9 O 0.44377 0.93646 0.50254 1.00000
  O10 O 0.49530 0.60012 0.59716 1.00000
  O11 O 0.21300 0.09798 0.74962 1.00000
  O12 O 0.05599 0.77738 0.58936 1.00000
  O13 O 0.97163 0.39013 0.74358 1.00000
  O14 O 0.42349 0.35693 0.85050 1.00000
  O15 O 0.73208 0.69106 0.87230 1.00000
  O16 O 0.55623 0.93646 0.00254 1.00000

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