KP3(WO6)2

Alexandria ALEX

Alex-ID: agm032246149 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KP3(WO6)2

Alex-ID

agm032246149

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

524.67

Å³

晶胞参数 a

8.7495

晶胞参数 b

8.7495

晶胞参数 c

9.4606

α 角

61.88

β 角

118.12

γ 角

120.36

组成

元素组成（原子分数）

组成信息

化学式

KP3(WO6)2

2.00 · 5.6%

6.00 · 16.7%

4.00 · 11.1%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5435

eV/atom

校正后总能量

-297.0409

原始总能量

-262.7820

电子结构

间接带隙

2.6091

直接带隙

2.6248

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C3D12_0_spg15

分解产物

KP3(WO6)2

计算时间

2024-12-19 15:03:00

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: agm032246149).

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 agm032246149
data_agm032246149
_cell_length_a     8.74948
_cell_length_b     8.74948
_cell_length_c     9.46063
_cell_angle_alpha  61.87754
_cell_angle_beta   118.12246
_cell_angle_gamma  120.35617
_cell_volume       524.66769
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  P1 P 0.75066 0.46513 0.74854 1.00000
  P2 P 0.46513 0.75066 0.75146 1.00000
  P3 P 0.03859 0.03859 0.75000 1.00000
  P4 P 0.24934 0.53487 0.25146 1.00000
  P5 P 0.53487 0.24934 0.24854 1.00000
  P6 P 0.96141 0.96141 0.25000 1.00000
  W1 W 0.84871 0.65049 0.05137 1.00000
  W2 W 0.65049 0.84871 0.44863 1.00000
  W3 W 0.15129 0.34951 0.94863 1.00000
  W4 W 0.34951 0.15129 0.55137 1.00000
  O1 O 0.07423 0.56888 0.21023 1.00000
  O2 O 0.70733 0.42397 0.21081 1.00000
  O3 O 0.93685 0.78899 0.22397 1.00000
  O4 O 0.78899 0.93685 0.27603 1.00000
  O5 O 0.42397 0.70733 0.28919 1.00000
  O6 O 0.56888 0.07423 0.28977 1.00000
  O7 O 0.92577 0.43112 0.78977 1.00000
  O8 O 0.29267 0.57603 0.78919 1.00000
  O9 O 0.06315 0.21101 0.77603 1.00000
  O10 O 0.21101 0.06315 0.72397 1.00000
  O11 O 0.57603 0.29267 0.71081 1.00000
  O12 O 0.43112 0.92577 0.71023 1.00000
  O13 O 0.01053 0.86947 0.90912 1.00000
  O14 O 0.74877 0.48888 0.89767 1.00000
  O15 O 0.63525 0.74665 0.91301 1.00000
  O16 O 0.74665 0.63525 0.58699 1.00000
  O17 O 0.48888 0.74877 0.60233 1.00000
  O18 O 0.86947 0.01053 0.59088 1.00000
  O19 O 0.98947 0.13053 0.09088 1.00000
  O20 O 0.25123 0.51112 0.10233 1.00000
  O21 O 0.36475 0.25335 0.08699 1.00000
  O22 O 0.25335 0.36475 0.41301 1.00000
  O23 O 0.51112 0.25123 0.39767 1.00000
  O24 O 0.13053 0.98947 0.40912 1.00000

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