K2Ni(PO3)4

Alexandria ALEX

Alex-ID: agm020134852 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K2Ni(PO3)4

Alex-ID

agm020134852

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

561.41

Å³

晶胞参数 a

8.6086

晶胞参数 b

8.6086

晶胞参数 c

8.0927

α 角

85.26

β 角

94.74

γ 角

71.03

组成

元素组成（原子分数）

组成信息

化学式

K2Ni(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

0.0368

eV/atom

形成能

-2.4968

eV/atom

校正后总能量

-273.1319

原始总能量

-251.9489

电子结构

间接带隙

4.5062

直接带隙

4.5179

费米能级态密度

0.0000

总磁矩

4.0152

μB

其他信息

原型 ID

AB2C4D12_73_spg15

分解产物

KNi(PO3)3 KPO3

计算时间

2025-01-23 00:04:11

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: agm020134852).

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 agm020134852
data_agm020134852
_cell_length_a     8.60861
_cell_length_b     8.60861
_cell_length_c     8.09268
_cell_angle_alpha  85.26252
_cell_angle_beta   94.73748
_cell_angle_gamma  71.03250
_cell_volume       561.40971
_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 0.45178 0.78832 0.81610 1.00000
  K2 K 0.54822 0.21168 0.18390 1.00000
  K3 K 0.21168 0.54822 0.31610 1.00000
  K4 K 0.78832 0.45178 0.68390 1.00000
  Ni1 Ni 0.86777 0.86777 0.25000 1.00000
  Ni2 Ni 0.13223 0.13223 0.75000 1.00000
  P1 P 0.03996 0.80227 0.65701 1.00000
  P2 P 0.80227 0.03996 0.84299 1.00000
  P3 P 0.19773 0.96004 0.15701 1.00000
  P4 P 0.54895 0.77324 0.35341 1.00000
  P5 P 0.22676 0.45105 0.85341 1.00000
  P6 P 0.77324 0.54895 0.14659 1.00000
  P7 P 0.96004 0.19773 0.34299 1.00000
  P8 P 0.45105 0.22676 0.64659 1.00000
  O1 O 0.86168 0.08185 0.34706 1.00000
  O2 O 0.87560 0.87560 0.75000 1.00000
  O3 O 0.99030 0.74266 0.49843 1.00000
  O4 O 0.61206 0.61206 0.25000 1.00000
  O5 O 0.36932 0.10338 0.69860 1.00000
  O6 O 0.74266 0.99030 0.00157 1.00000
  O7 O 0.91815 0.13832 0.84706 1.00000
  O8 O 0.08185 0.86168 0.15294 1.00000
  O9 O 0.15391 0.64602 0.78676 1.00000
  O10 O 0.10338 0.36932 0.80140 1.00000
  O11 O 0.29043 0.44035 0.03192 1.00000
  O12 O 0.63068 0.89662 0.30140 1.00000
  O13 O 0.44035 0.29043 0.46808 1.00000
  O14 O 0.55965 0.70957 0.53192 1.00000
  O15 O 0.12440 0.12440 0.25000 1.00000
  O16 O 0.35398 0.84609 0.28676 1.00000
  O17 O 0.84609 0.35398 0.21324 1.00000
  O18 O 0.00970 0.25734 0.50157 1.00000
  O19 O 0.89662 0.63068 0.19860 1.00000
  O20 O 0.64602 0.15391 0.71324 1.00000
  O21 O 0.70957 0.55965 0.96808 1.00000
  O22 O 0.13832 0.91815 0.65294 1.00000
  O23 O 0.38794 0.38794 0.75000 1.00000
  O24 O 0.25734 0.00970 0.99843 1.00000

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