CoNi(PO4)2

Alexandria ALEX

Alex-ID: agm005270767 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CoNi(PO4)2

Alex-ID

agm005270767

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

273.61

Å³

晶胞参数 a

5.7933

晶胞参数 b

4.7896

晶胞参数 c

9.8606

α 角

90.23

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

CoNi(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

0.0917

eV/atom

形成能

-1.9579

eV/atom

校正后总能量

-173.7762

原始总能量

-154.4636

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

10.7938

总磁矩

10.0701

μB

其他信息

原型 ID

ABC2D8_60_spg11

分解产物

Ni2P2O7 CoPO4 CoO8 Ni(PO3)2

计算时间

2023-05-10 03:00:52.665744

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: agm005270767).

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 agm005270767
data_agm005270767
_cell_length_a     5.79335
_cell_length_b     4.78959
_cell_length_c     9.86060
_cell_angle_alpha  90.22543
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.60721
_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 0.75000 0.93188 0.71956 1.00000
  Co2 Co 0.25000 0.06812 0.28044 1.00000
  Ni1 Ni 0.25000 0.43637 0.77543 1.00000
  Ni2 Ni 0.75000 0.56363 0.22457 1.00000
  P1 P 0.75000 0.38419 0.90372 1.00000
  P2 P 0.25000 0.90396 0.59171 1.00000
  P3 P 0.75000 0.09604 0.40829 1.00000
  P4 P 0.25000 0.61581 0.09628 1.00000
  O1 O 0.25000 0.66286 0.94308 1.00000
  O2 O 0.75000 0.70182 0.87985 1.00000
  O3 O 0.95667 0.23113 0.83246 1.00000
  O4 O 0.54333 0.23113 0.83246 1.00000
  O5 O 0.45978 0.75707 0.66546 1.00000
  O6 O 0.04022 0.75707 0.66546 1.00000
  O7 O 0.25000 0.21923 0.60795 1.00000
  O8 O 0.75000 0.17280 0.56028 1.00000
  O9 O 0.25000 0.82720 0.43972 1.00000
  O10 O 0.75000 0.78077 0.39205 1.00000
  O11 O 0.95978 0.24293 0.33454 1.00000
  O12 O 0.54022 0.24293 0.33454 1.00000
  O13 O 0.45667 0.76887 0.16754 1.00000
  O14 O 0.04333 0.76887 0.16754 1.00000
  O15 O 0.25000 0.29818 0.12015 1.00000
  O16 O 0.75000 0.33714 0.05692 1.00000

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