K2Cd(PO3)4

Alexandria ALEX

Alex-ID: agm020073208 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K2Cd(PO3)4

Alex-ID

agm020073208

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

584.06

Å³

晶胞参数 a

8.7414

晶胞参数 b

8.7414

晶胞参数 c

7.9009

α 角

82.16

β 角

82.16

γ 角

98.41

组成

元素组成（原子分数）

组成信息

化学式

K2Cd(PO3)4

4.00 · 10.5%

2.00 · 5.3%

8.00 · 21.1%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.0050

eV/atom

形成能

-2.5809

eV/atom

校正后总能量

-266.6043

原始总能量

-249.7493

电子结构

间接带隙

4.5454

直接带隙

4.5454

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D12_4_spg9

分解产物

KCd(PO3)3 KPO3

计算时间

2024-10-16 01:25:42.331503

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: agm020073208).

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 agm020073208
data_agm020073208
_cell_length_a     8.74138
_cell_length_b     8.74138
_cell_length_c     7.90088
_cell_angle_alpha  82.15571
_cell_angle_beta   82.15571
_cell_angle_gamma  98.40516
_cell_volume       584.06089
_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 0.50764 0.74893 0.40909 1.00000
  K2 K 0.74893 0.50764 0.90909 1.00000
  K3 K 0.47370 0.19687 0.59257 1.00000
  K4 K 0.19687 0.47370 0.09257 1.00000
  Cd1 Cd 0.15549 0.84430 0.75203 1.00000
  Cd2 Cd 0.84430 0.15549 0.25203 1.00000
  P1 P 0.80953 0.96496 0.67255 1.00000
  P2 P 0.96496 0.80953 0.17255 1.00000
  P3 P 0.50850 0.83423 0.93013 1.00000
  P4 P 0.83423 0.50850 0.43013 1.00000
  P5 P 0.50252 0.13034 0.08476 1.00000
  P6 P 0.13034 0.50252 0.58476 1.00000
  P7 P 0.19314 0.03008 0.31608 1.00000
  P8 P 0.03008 0.19314 0.81608 1.00000
  O1 O 0.48366 0.66937 0.02227 1.00000
  O2 O 0.66937 0.48366 0.52227 1.00000
  O3 O 0.41016 0.88458 0.79706 1.00000
  O4 O 0.88458 0.41016 0.29706 1.00000
  O5 O 0.69045 0.87571 0.84228 1.00000
  O6 O 0.87571 0.69045 0.34228 1.00000
  O7 O 0.50346 0.94429 0.08100 1.00000
  O8 O 0.94429 0.50346 0.58100 1.00000
  O9 O 0.59354 0.17177 0.22654 1.00000
  O10 O 0.17177 0.59354 0.72654 1.00000
  O11 O 0.54289 0.22814 0.91027 1.00000
  O12 O 0.22814 0.54289 0.41027 1.00000
  O13 O 0.31979 0.13121 0.15593 1.00000
  O14 O 0.13121 0.31979 0.65593 1.00000
  O15 O 0.27668 0.97087 0.46019 1.00000
  O16 O 0.97087 0.27668 0.96019 1.00000
  O17 O 0.07394 0.13418 0.34806 1.00000
  O18 O 0.13418 0.07394 0.84806 1.00000
  O19 O 0.12637 0.87955 0.23331 1.00000
  O20 O 0.87955 0.12637 0.73331 1.00000
  O21 O 0.71982 0.00929 0.52857 1.00000
  O22 O 0.00929 0.71982 0.02857 1.00000
  O23 O 0.92950 0.86057 0.64531 1.00000
  O24 O 0.86057 0.92950 0.14531 1.00000

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