KCo2(PO3)6

Alexandria ALEX

Alex-ID: agm020656161 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KCo2(PO3)6

Alex-ID

agm020656161

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

387.90

Å³

晶胞参数 a

5.1599

晶胞参数 b

8.7698

晶胞参数 c

9.2146

α 角

87.84

β 角

103.91

γ 角

106.49

组成

元素组成（原子分数）

组成信息

化学式

KCo2(PO3)6

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0102

eV/atom

形成能

-2.4373

eV/atom

校正后总能量

-202.8638

原始总能量

-186.4746

电子结构

间接带隙

0.0000

直接带隙

0.0435

费米能级态密度

4.7962

总磁矩

7.0000

μB

其他信息

原型 ID

AB2C6D18_4_spg1

分解产物

KCo2(PO3)6

计算时间

2025-02-20 17:57:08

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: agm020656161).

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 agm020656161
data_agm020656161
_cell_length_a     5.15991
_cell_length_b     8.76984
_cell_length_c     9.21464
_cell_angle_alpha  87.83623
_cell_angle_beta   103.91347
_cell_angle_gamma  106.48546
_cell_volume       387.89657
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  P1 P 0.94274 0.54500 0.79245 1.00000
  P2 P 0.05726 0.45500 0.20755 1.00000
  P3 P 0.09412 0.23032 0.46075 1.00000
  P4 P 0.90588 0.76968 0.53925 1.00000
  P5 P 0.50546 0.75890 0.24600 1.00000
  P6 P 0.49454 0.24110 0.75400 1.00000
  O1 O 0.82672 0.60763 0.90528 1.00000
  O2 O 0.17328 0.39237 0.09472 1.00000
  O3 O 0.19283 0.10476 0.40135 1.00000
  O4 O 0.80717 0.89524 0.59865 1.00000
  O5 O 0.83979 0.61082 0.63091 1.00000
  O6 O 0.16021 0.38918 0.36909 1.00000
  O7 O 0.79759 0.35896 0.75543 1.00000
  O8 O 0.20241 0.64104 0.24457 1.00000
  O9 O 0.29383 0.30454 0.61885 1.00000
  O10 O 0.70617 0.69546 0.38115 1.00000
  O11 O 0.74810 0.42928 0.17366 1.00000
  O12 O 0.25190 0.57072 0.82634 1.00000
  O13 O 0.20446 0.80894 0.52904 1.00000
  O14 O 0.79554 0.19106 0.47096 1.00000
  O15 O 0.58486 0.73406 0.10368 1.00000
  O16 O 0.41514 0.26594 0.89632 1.00000
  O17 O 0.49296 0.92197 0.28317 1.00000
  O18 O 0.50704 0.07803 0.71683 1.00000

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