CoPO4

Alexandria ALEX

Alex-ID: agm005273168 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

CoPO4

Alex-ID

agm005273168

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

416.88

Å³

晶胞参数 a

5.1589

晶胞参数 b

7.8487

晶胞参数 c

10.2955

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

0.0041

eV/atom

形成能

-2.1231

eV/atom

校正后总能量

-180.4193

原始总能量

-161.6866

电子结构

间接带隙

1.2515

直接带隙

1.2518

费米能级态密度

-0.0079

总磁矩

15.8922

μB

其他信息

原型 ID

ABC4_908_spg33

分解产物

CoPO4

计算时间

2022-12-13 01:20:49.697980

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: agm005273168).

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 agm005273168
data_agm005273168
_cell_length_a     5.15893
_cell_length_b     7.84870
_cell_length_c     10.29553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.87543
_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 0.74397 0.81943 0.11194 1.00000
  Co2 Co 0.24397 0.31943 0.38806 1.00000
  Co3 Co 0.74397 0.68057 0.61194 1.00000
  Co4 Co 0.24397 0.18057 0.88806 1.00000
  P1 P 0.24918 0.03956 0.17367 1.00000
  P2 P 0.74918 0.53956 0.32633 1.00000
  P3 P 0.24918 0.46044 0.67367 1.00000
  P4 P 0.74918 0.96044 0.82633 1.00000
  O1 O 0.20744 0.17733 0.06667 1.00000
  O2 O 0.09053 0.87698 0.14397 1.00000
  O3 O 0.66468 0.61707 0.19436 1.00000
  O4 O 0.54002 0.99290 0.18272 1.00000
  O5 O 0.04002 0.49290 0.31728 1.00000
  O6 O 0.16468 0.11707 0.30564 1.00000
  O7 O 0.59053 0.37698 0.35603 1.00000
  O8 O 0.70744 0.67733 0.43333 1.00000
  O9 O 0.20744 0.32267 0.56667 1.00000
  O10 O 0.09053 0.62302 0.64397 1.00000
  O11 O 0.66468 0.88293 0.69436 1.00000
  O12 O 0.54002 0.50710 0.68272 1.00000
  O13 O 0.04002 0.00710 0.81728 1.00000
  O14 O 0.16468 0.38293 0.80564 1.00000
  O15 O 0.59053 0.12302 0.85603 1.00000
  O16 O 0.70744 0.82267 0.93333 1.00000

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