Co3Cu(PO4)4

Alexandria ALEX

Alex-ID: agm005268317 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Co3Cu(PO4)4

Alex-ID

agm005268317

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

292.63

Å³

晶胞参数 a

5.9121

晶胞参数 b

4.9454

晶胞参数 c

10.0362

α 角

85.77

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

Co3Cu(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0561

eV/atom

形成能

-2.0120

eV/atom

校正后总能量

-174.7905

原始总能量

-157.9318

电子结构

间接带隙

0.0099

直接带隙

0.0225

费米能级态密度

4.3072

总磁矩

-10.1918

μB

其他信息

原型 ID

AB3C4D16_3_spg6

分解产物

Cu2PO5 CoPO4 CuO5 Co(PO3)2

计算时间

2023-05-10 00:11:55.372307

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: agm005268317).

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 agm005268317
data_agm005268317
_cell_length_a     5.91208
_cell_length_b     4.94543
_cell_length_c     10.03616
_cell_angle_alpha  85.76652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.63438
_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 0.00000 0.12057 0.29632 1.00000
  Co2 Co 0.00000 0.44041 0.79250 1.00000
  Co3 Co 0.50000 0.56276 0.20978 1.00000
  Cu1 Cu 0.50000 0.85663 0.69360 1.00000
  P1 P 0.50000 0.05978 0.39544 1.00000
  P2 P 0.50000 0.40056 0.90100 1.00000
  P3 P 0.00000 0.60503 0.09828 1.00000
  P4 P 0.00000 0.93900 0.60458 1.00000
  O1 O 0.50000 0.10552 0.54610 1.00000
  O2 O 0.69766 0.22943 0.32360 1.00000
  O3 O 0.30234 0.22943 0.32360 1.00000
  O4 O 0.00000 0.23772 0.62691 1.00000
  O5 O 0.00000 0.29043 0.12677 1.00000
  O6 O 0.71321 0.27505 0.83859 1.00000
  O7 O 0.28679 0.27505 0.83859 1.00000
  O8 O 0.50000 0.35182 0.05356 1.00000
  O9 O 0.00000 0.66649 0.94722 1.00000
  O10 O 0.20990 0.73051 0.16656 1.00000
  O11 O 0.79010 0.73051 0.16656 1.00000
  O12 O 0.50000 0.71422 0.86795 1.00000
  O13 O 0.50000 0.75998 0.37409 1.00000
  O14 O 0.19464 0.76448 0.67708 1.00000
  O15 O 0.80536 0.76448 0.67708 1.00000
  O16 O 0.00000 0.89014 0.45424 1.00000

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