CoPO4

Alexandria ALEX

Alex-ID: agm005275976 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

CoPO4

Alex-ID

agm005275976

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

380.70

Å³

晶胞参数 a

5.2416

晶胞参数 b

6.8529

晶胞参数 c

10.5985

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

CoPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-2.1232

eV/atom

校正后总能量

-180.4224

原始总能量

-161.6898

电子结构

间接带隙

1.1575

直接带隙

1.1746

费米能级态密度

-0.0159

总磁矩

16.1290

μB

其他信息

原型 ID

ABC4_944_spg33

分解产物

CoPO4

计算时间

2022-12-12 23:47:35.197436

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: agm005275976).

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 agm005275976
data_agm005275976
_cell_length_a     5.24159
_cell_length_b     6.85286
_cell_length_c     10.59849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.69611
_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 0.18156 0.78533 0.34951 1.00000
  Co2 Co 0.31844 0.78533 0.84951 1.00000
  Co3 Co 0.81844 0.28533 0.65049 1.00000
  Co4 Co 0.68156 0.28533 0.15049 1.00000
  P1 P 0.68510 0.03741 0.40058 1.00000
  P2 P 0.81490 0.03741 0.90058 1.00000
  P3 P 0.18510 0.53741 0.09942 1.00000
  P4 P 0.31490 0.53741 0.59942 1.00000
  O1 O 0.25111 0.58365 0.96053 1.00000
  O2 O 0.60312 0.49028 0.60882 1.00000
  O3 O 0.24400 0.71865 0.18208 1.00000
  O4 O 0.83986 0.85614 0.35824 1.00000
  O5 O 0.89688 0.49028 0.10882 1.00000
  O6 O 0.75600 0.21865 0.81792 1.00000
  O7 O 0.24889 0.58365 0.46053 1.00000
  O8 O 0.16014 0.35614 0.64176 1.00000
  O9 O 0.10312 0.99028 0.89118 1.00000
  O10 O 0.33986 0.35614 0.14176 1.00000
  O11 O 0.25600 0.71865 0.68208 1.00000
  O12 O 0.74889 0.08365 0.03947 1.00000
  O13 O 0.74400 0.21865 0.31792 1.00000
  O14 O 0.39688 0.99028 0.39118 1.00000
  O15 O 0.66014 0.85614 0.85824 1.00000
  O16 O 0.75111 0.08365 0.53947 1.00000

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