K2Co(PO3)4

Alexandria ALEX

Alex-ID: agm011656752 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Co(PO3)4

Alex-ID

agm011656752

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,200.72

Å³

晶胞参数 a

8.2235

晶胞参数 b

12.0649

晶胞参数 c

12.9079

α 角

90.00

β 角

110.35

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2Co(PO3)4

8.00 · 10.5%

4.00 · 5.3%

16.00 · 21.1%

48.00 · 63.2%

能量与稳定性

凸包上方能量

0.0096

eV/atom

形成能

-2.5557

eV/atom

校正后总能量

-556.0949

原始总能量

-514.8889

电子结构

间接带隙

3.1650

直接带隙

3.1650

费米能级态密度

0.0000

总磁矩

12.0008

μB

其他信息

原型 ID

AB2C4D12_6_spg14

分解产物

KCo(PO3)3 KPO3

计算时间

2024-12-24 06:12:19.143240

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: agm011656752).

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 agm011656752
data_agm011656752
_cell_length_a     8.22346
_cell_length_b     12.06494
_cell_length_c     12.90788
_cell_angle_alpha  90.00000
_cell_angle_beta   110.35161
_cell_angle_gamma  90.00000
_cell_volume       1200.71702
_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 0.74509 0.46347 0.00653 1.00000
  K2 K 0.58367 0.13004 0.81386 1.00000
  K3 K 0.74509 0.03653 0.50653 1.00000
  K4 K 0.25491 0.96347 0.49347 1.00000
  K5 K 0.58367 0.36996 0.31386 1.00000
  K6 K 0.25491 0.53653 0.99347 1.00000
  K7 K 0.41633 0.63004 0.68614 1.00000
  K8 K 0.41633 0.86996 0.18614 1.00000
  Co1 Co 0.96774 0.73828 0.67245 1.00000
  Co2 Co 0.03226 0.26172 0.32755 1.00000
  Co3 Co 0.96774 0.76172 0.17245 1.00000
  Co4 Co 0.03226 0.23828 0.82755 1.00000
  P1 P 0.31817 0.88629 0.80104 1.00000
  P2 P 0.01218 0.03782 0.18661 1.00000
  P3 P 0.08901 0.25397 0.59043 1.00000
  P4 P 0.98782 0.96218 0.81339 1.00000
  P5 P 0.68183 0.11371 0.19896 1.00000
  P6 P 0.68183 0.38629 0.69896 1.00000
  P7 P 0.08901 0.24603 0.09043 1.00000
  P8 P 0.40487 0.25763 0.53204 1.00000
  P9 P 0.01218 0.46218 0.68661 1.00000
  P10 P 0.98782 0.53782 0.31339 1.00000
  P11 P 0.91099 0.74603 0.40957 1.00000
  P12 P 0.91099 0.75397 0.90957 1.00000
  P13 P 0.59513 0.75763 0.96796 1.00000
  P14 P 0.31817 0.61371 0.30104 1.00000
  P15 P 0.40487 0.24237 0.03204 1.00000
  P16 P 0.59513 0.74237 0.46796 1.00000
  O1 O 0.96911 0.61857 0.40981 1.00000
  O2 O 0.29564 0.23484 0.11664 1.00000
  O3 O 0.77247 0.27978 0.74706 1.00000
  O4 O 0.70436 0.73484 0.38336 1.00000
  O5 O 0.90284 0.90920 0.70181 1.00000
  O6 O 0.60202 0.45296 0.76618 1.00000
  O7 O 0.06799 0.92494 0.16395 1.00000
  O8 O 0.39798 0.54704 0.23382 1.00000
  O9 O 0.09716 0.09080 0.29819 1.00000
  O10 O 0.03089 0.38143 0.59019 1.00000
  O11 O 0.00158 0.20774 0.47580 1.00000
  O12 O 0.19571 0.96472 0.84475 1.00000
  O13 O 0.93709 0.68884 0.81776 1.00000
  O14 O 0.99842 0.70774 0.02420 1.00000
  O15 O 0.46171 0.63998 0.42273 1.00000
  O16 O 0.46171 0.86002 0.92273 1.00000
  O17 O 0.80429 0.03528 0.15525 1.00000
  O18 O 0.99842 0.79226 0.52420 1.00000
  O19 O 0.09716 0.40920 0.79819 1.00000
  O20 O 0.49631 0.35177 0.05261 1.00000
  O21 O 0.90284 0.59080 0.20181 1.00000
  O22 O 0.96911 0.88143 0.90981 1.00000
  O23 O 0.03089 0.11857 0.09019 1.00000
  O24 O 0.39798 0.95296 0.73382 1.00000
  O25 O 0.70505 0.70908 0.58322 1.00000
  O26 O 0.06799 0.57506 0.66395 1.00000
  O27 O 0.70436 0.76516 0.88336 1.00000
  O28 O 0.22753 0.77978 0.75294 1.00000
  O29 O 0.29564 0.26516 0.61664 1.00000
  O30 O 0.60202 0.04704 0.26618 1.00000
  O31 O 0.80429 0.46472 0.65525 1.00000
  O32 O 0.29495 0.29092 0.41678 1.00000
  O33 O 0.22753 0.72022 0.25294 1.00000
  O34 O 0.93201 0.07506 0.83605 1.00000
  O35 O 0.93709 0.81116 0.31776 1.00000
  O36 O 0.06291 0.31116 0.18224 1.00000
  O37 O 0.93201 0.42494 0.33605 1.00000
  O38 O 0.50369 0.64823 0.94739 1.00000
  O39 O 0.77247 0.22022 0.24706 1.00000
  O40 O 0.53829 0.13998 0.07727 1.00000
  O41 O 0.19571 0.53528 0.34475 1.00000
  O42 O 0.29495 0.20908 0.91678 1.00000
  O43 O 0.06291 0.18884 0.68224 1.00000
  O44 O 0.53829 0.36002 0.57727 1.00000
  O45 O 0.49631 0.14823 0.55261 1.00000
  O46 O 0.00158 0.29226 0.97580 1.00000
  O47 O 0.70505 0.79092 0.08322 1.00000
  O48 O 0.50369 0.85177 0.44739 1.00000

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