K2ZnP4(H2O3)6

Alexandria ALEX

Alex-ID: agm006300549 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

K2ZnP4(H2O3)6

Alex-ID

agm006300549

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

904.14

Å³

晶胞参数 a

8.6395

晶胞参数 b

11.8495

晶胞参数 c

9.1614

α 角

90.00

β 角

105.42

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2ZnP4(H2O3)6

4.00 · 5.4%

2.00 · 2.7%

8.00 · 10.8%

24.00 · 32.4%

36.00 · 48.6%

能量与稳定性

凸包上方能量

0.0197

eV/atom

形成能

-2.0168

eV/atom

校正后总能量

-455.7397

原始总能量

-430.4572

电子结构

间接带隙

5.0175

直接带隙

5.0207

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D12E18_3_spg11

分解产物

KP2H5O8 KZn2P2HO8 H2O

计算时间

2025-03-22 06:54:32

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: agm006300549).

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 agm006300549
data_agm006300549
_cell_length_a     8.63953
_cell_length_b     11.84947
_cell_length_c     9.16135
_cell_angle_alpha  90.00000
_cell_angle_beta   105.41540
_cell_angle_gamma  90.00000
_cell_volume       904.14191
_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 0.81694 0.75000 0.07545 1.00000
  K2 K 0.18306 0.25000 0.92455 1.00000
  K3 K 0.02147 0.75000 0.60401 1.00000
  K4 K 0.97853 0.25000 0.39599 1.00000
  Zn1 Zn 0.50738 0.25000 0.26230 1.00000
  Zn2 Zn 0.49262 0.75000 0.73770 1.00000
  P1 P 0.68174 0.50410 0.33525 1.00000
  P2 P 0.31826 0.00410 0.66475 1.00000
  P3 P 0.31826 0.49590 0.66475 1.00000
  P4 P 0.68174 0.99590 0.33525 1.00000
  P5 P 0.32878 0.50440 0.18200 1.00000
  P6 P 0.67122 0.00440 0.81800 1.00000
  P7 P 0.67122 0.49560 0.81800 1.00000
  P8 P 0.32878 0.99560 0.18200 1.00000
  H1 H 0.74119 0.49886 0.11433 1.00000
  H2 H 0.25881 0.99886 0.88567 1.00000
  H3 H 0.25881 0.50114 0.88567 1.00000
  H4 H 0.74119 0.00114 0.11433 1.00000
  H5 H 0.21938 0.49820 0.37394 1.00000
  H6 H 0.78062 0.99820 0.62606 1.00000
  H7 H 0.78062 0.50180 0.62606 1.00000
  H8 H 0.21938 0.00180 0.37394 1.00000
  H9 H 0.40327 0.68312 0.99043 1.00000
  H10 H 0.59673 0.18312 0.00957 1.00000
  H11 H 0.59673 0.31688 0.00957 1.00000
  H12 H 0.40327 0.81688 0.99043 1.00000
  H13 H 0.13553 0.68381 0.31176 1.00000
  H14 H 0.86447 0.18381 0.68824 1.00000
  H15 H 0.86447 0.31619 0.68824 1.00000
  H16 H 0.13553 0.81619 0.31176 1.00000
  H17 H 0.13189 0.68446 0.96716 1.00000
  H18 H 0.86811 0.18446 0.03284 1.00000
  H19 H 0.86811 0.31554 0.03284 1.00000
  H20 H 0.13189 0.81554 0.96716 1.00000
  H21 H 0.36942 0.31694 0.48074 1.00000
  H22 H 0.63058 0.81694 0.51926 1.00000
  H23 H 0.63058 0.68306 0.51926 1.00000
  H24 H 0.36942 0.18306 0.48074 1.00000
  O1 O 0.76194 0.54830 0.20996 1.00000
  O2 O 0.23806 0.04830 0.79004 1.00000
  O3 O 0.23806 0.45170 0.79004 1.00000
  O4 O 0.76194 0.95170 0.20996 1.00000
  O5 O 0.49864 0.55151 0.28526 1.00000
  O6 O 0.50136 0.05151 0.71474 1.00000
  O7 O 0.50136 0.44849 0.71474 1.00000
  O8 O 0.49864 0.94849 0.28526 1.00000
  O9 O 0.68281 0.37664 0.34214 1.00000
  O10 O 0.31719 0.87664 0.65786 1.00000
  O11 O 0.31719 0.62336 0.65786 1.00000
  O12 O 0.68281 0.12336 0.34214 1.00000
  O13 O 0.75801 0.56793 0.48094 1.00000
  O14 O 0.24199 0.06793 0.51906 1.00000
  O15 O 0.24199 0.43207 0.51906 1.00000
  O16 O 0.75801 0.93207 0.48094 1.00000
  O17 O 0.20636 0.54229 0.27325 1.00000
  O18 O 0.79364 0.04229 0.72675 1.00000
  O19 O 0.79364 0.45771 0.72675 1.00000
  O20 O 0.20636 0.95771 0.27325 1.00000
  O21 O 0.28791 0.57058 0.03355 1.00000
  O22 O 0.71209 0.07058 0.96645 1.00000
  O23 O 0.71209 0.42942 0.96645 1.00000
  O24 O 0.28791 0.92942 0.03355 1.00000
  O25 O 0.33637 0.37808 0.16791 1.00000
  O26 O 0.66363 0.87808 0.83209 1.00000
  O27 O 0.66363 0.62192 0.83209 1.00000
  O28 O 0.33637 0.12192 0.16791 1.00000
  O29 O 0.45888 0.75000 0.96299 1.00000
  O30 O 0.54112 0.25000 0.03701 1.00000
  O31 O 0.07179 0.75000 0.32428 1.00000
  O32 O 0.92821 0.25000 0.67572 1.00000
  O33 O 0.06474 0.75000 0.92462 1.00000
  O34 O 0.93526 0.25000 0.07538 1.00000
  O35 O 0.42938 0.25000 0.46080 1.00000
  O36 O 0.57062 0.75000 0.53920 1.00000

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