CoCu(PO4)2

Alexandria ALEX

Alex-ID: agm005238175 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CoCu(PO4)2

Alex-ID

agm005238175

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

300.10

Å³

晶胞参数 a

5.9309

晶胞参数 b

5.0045

晶胞参数 c

10.1682

α 角

83.90

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

CoCu(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0359

eV/atom

形成能

-1.9731

eV/atom

校正后总能量

-170.8927

原始总能量

-155.9080

电子结构

间接带隙

0.0675

直接带隙

0.0707

费米能级态密度

3.9919

总磁矩

8.0941

μB

其他信息

原型 ID

ABC2D8_55_spg11

分解产物

Cu2PO5 CoPO4 CuO5 Co(PO3)2

计算时间

2023-05-10 03:09:12.675502

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: agm005238175).

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 agm005238175
data_agm005238175
_cell_length_a     5.93091
_cell_length_b     5.00449
_cell_length_c     10.16822
_cell_angle_alpha  83.90212
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.09704
_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 0.25000 0.43787 0.79544 1.00000
  Co2 Co 0.75000 0.56213 0.20456 1.00000
  Cu1 Cu 0.75000 0.84750 0.69055 1.00000
  Cu2 Cu 0.25000 0.15250 0.30945 1.00000
  P1 P 0.75000 0.39772 0.90216 1.00000
  P2 P 0.25000 0.94809 0.61017 1.00000
  P3 P 0.75000 0.05191 0.38983 1.00000
  P4 P 0.25000 0.60228 0.09784 1.00000
  O1 O 0.25000 0.65293 0.94685 1.00000
  O2 O 0.75000 0.70909 0.86541 1.00000
  O3 O 0.96279 0.27497 0.84159 1.00000
  O4 O 0.53721 0.27497 0.84159 1.00000
  O5 O 0.44355 0.76757 0.68003 1.00000
  O6 O 0.05645 0.76757 0.68003 1.00000
  O7 O 0.25000 0.24082 0.63364 1.00000
  O8 O 0.75000 0.08796 0.53923 1.00000
  O9 O 0.25000 0.91204 0.46077 1.00000
  O10 O 0.75000 0.75918 0.36636 1.00000
  O11 O 0.94355 0.23243 0.31997 1.00000
  O12 O 0.55645 0.23243 0.31997 1.00000
  O13 O 0.46279 0.72503 0.15841 1.00000
  O14 O 0.03721 0.72503 0.15841 1.00000
  O15 O 0.25000 0.29091 0.13459 1.00000
  O16 O 0.75000 0.34707 0.05315 1.00000

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