K2PO4

Alexandria ALEX

Alex-ID: agm005283887 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2PO4

Alex-ID

agm005283887

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

460.87

Å³

晶胞参数 a

10.4106

晶胞参数 b

5.9723

晶胞参数 c

7.4996

α 角

81.26

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

K2PO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0287

eV/atom

形成能

-2.4648

eV/atom

校正后总能量

-178.8031

原始总能量

-167.5665

电子结构

间接带隙

3.1923

直接带隙

3.2163

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_587_spg14

分解产物

K5P3O10 K4P2O7 KO12

计算时间

2022-12-13 02:31:48.852769

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: agm005283887).

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 agm005283887
data_agm005283887
_cell_length_a     10.41056
_cell_length_b     5.97232
_cell_length_c     7.49959
_cell_angle_alpha  81.26086
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.87454
_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 0.91675 0.74821 0.82987 1.00000
  K2 K 0.41675 0.25179 0.67013 1.00000
  K3 K 0.08325 0.25179 0.17013 1.00000
  K4 K 0.58325 0.74821 0.32987 1.00000
  K5 K 0.77032 0.23372 0.52210 1.00000
  K6 K 0.27032 0.76628 0.97790 1.00000
  K7 K 0.22968 0.76628 0.47790 1.00000
  K8 K 0.72968 0.23372 0.02210 1.00000
  P1 P 0.92561 0.71615 0.27961 1.00000
  P2 P 0.07439 0.28385 0.72039 1.00000
  P3 P 0.57439 0.71615 0.77961 1.00000
  P4 P 0.42561 0.28385 0.22039 1.00000
  O1 O 0.14564 0.46888 0.80048 1.00000
  O2 O 0.35436 0.46888 0.30048 1.00000
  O3 O 0.05396 0.78008 0.18598 1.00000
  O4 O 0.54060 0.60775 0.99760 1.00000
  O5 O 0.04060 0.39225 0.50240 1.00000
  O6 O 0.55396 0.21992 0.31402 1.00000
  O7 O 0.15656 0.08393 0.68395 1.00000
  O8 O 0.34344 0.08393 0.18395 1.00000
  O9 O 0.85436 0.53112 0.19952 1.00000
  O10 O 0.65656 0.91607 0.81605 1.00000
  O11 O 0.95940 0.60775 0.49760 1.00000
  O12 O 0.45940 0.39225 0.00240 1.00000
  O13 O 0.64564 0.53112 0.69952 1.00000
  O14 O 0.94604 0.21992 0.81402 1.00000
  O15 O 0.84344 0.91607 0.31605 1.00000
  O16 O 0.44604 0.78008 0.68598 1.00000

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