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K5PuZr(WO4)6

Alexandria ALEX

Alex-ID: agm010844937 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
K5PuZr(WO4)6
Alex-ID
agm010844937
元素数
5
位点数
74
空间群
R-3c (#167)
晶系
trigonal
体积
1,384.78
ų
晶胞参数 a
14.4900
Å
晶胞参数 b
14.4900
Å
晶胞参数 c
14.4900
Å
α 角
45.01
°
β 角
45.01
°
γ 角
45.01
°

组成

元素组成（原子分数）
组成信息
化学式
K5PuZr(WO4)6
K
10.00 · 13.5%
Pu
2.00 · 2.7%
Zr
2.00 · 2.7%
W
12.00 · 16.2%
O
48.00 · 64.9%

能量与稳定性

凸包上方能量
0.0929
eV/atom
形成能
-2.4053
eV/atom
校正后总能量
-628.2044
eV
原始总能量
-542.2825
eV

电子结构

间接带隙
0.0787
eV
直接带隙
0.0818
eV
费米能级态密度
17.4702
总磁矩
10.0000
μB

其他信息

原型 ID

ABC5D6E24_1_spg167

分解产物

K9(WO3)20 K2W2O7 PuO2 ZrO2 WO2

计算时间

2024-07-20 10:07:22.542710

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: agm010844937).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010844937
data_agm010844937
_cell_length_a     14.48997
_cell_length_b     14.48997
_cell_length_c     14.48997
_cell_angle_alpha  45.00510
_cell_angle_beta   45.00510
_cell_angle_gamma  45.00510
_cell_volume       1384.78405
_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 0.15230 0.75000 0.34770 1.00000
  K2 K 0.75000 0.34770 0.15230 1.00000
  K3 K 0.34770 0.15230 0.75000 1.00000
  K4 K 0.25000 0.65230 0.84770 1.00000
  K5 K 0.65230 0.84770 0.25000 1.00000
  K6 K 0.84770 0.25000 0.65230 1.00000
  K7 K 0.85701 0.85701 0.85701 1.00000
  K8 K 0.35701 0.35701 0.35701 1.00000
  K9 K 0.14299 0.14299 0.14299 1.00000
  K10 K 0.64299 0.64299 0.64299 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.75000 0.75000 0.75000 1.00000
  Zr2 Zr 0.25000 0.25000 0.25000 1.00000
  W1 W 0.88635 0.47507 0.23561 1.00000
  W2 W 0.47507 0.23561 0.88635 1.00000
  W3 W 0.23561 0.88635 0.47507 1.00000
  W4 W 0.97507 0.38635 0.73561 1.00000
  W5 W 0.38635 0.73561 0.97507 1.00000
  W6 W 0.73561 0.97507 0.38635 1.00000
  W7 W 0.11365 0.52493 0.76439 1.00000
  W8 W 0.52493 0.76439 0.11365 1.00000
  W9 W 0.76439 0.11365 0.52493 1.00000
  W10 W 0.02493 0.61365 0.26439 1.00000
  W11 W 0.61365 0.26439 0.02493 1.00000
  W12 W 0.26439 0.02493 0.61365 1.00000
  O1 O 0.87798 0.42713 0.15783 1.00000
  O2 O 0.42713 0.15783 0.87798 1.00000
  O3 O 0.15783 0.87798 0.42713 1.00000
  O4 O 0.92713 0.37798 0.65783 1.00000
  O5 O 0.37798 0.65783 0.92713 1.00000
  O6 O 0.65783 0.92713 0.37798 1.00000
  O7 O 0.12202 0.57287 0.84217 1.00000
  O8 O 0.57287 0.84217 0.12202 1.00000
  O9 O 0.84217 0.12202 0.57287 1.00000
  O10 O 0.07287 0.62202 0.34217 1.00000
  O11 O 0.62202 0.34217 0.07287 1.00000
  O12 O 0.34217 0.07287 0.62202 1.00000
  O13 O 0.71923 0.49325 0.39689 1.00000
  O14 O 0.49325 0.39689 0.71923 1.00000
  O15 O 0.39689 0.71923 0.49325 1.00000
  O16 O 0.99325 0.21923 0.89689 1.00000
  O17 O 0.21923 0.89689 0.99325 1.00000
  O18 O 0.89689 0.99325 0.21923 1.00000
  O19 O 0.28077 0.50675 0.60311 1.00000
  O20 O 0.50675 0.60311 0.28077 1.00000
  O21 O 0.60311 0.28077 0.50675 1.00000
  O22 O 0.00675 0.78077 0.10311 1.00000
  O23 O 0.78077 0.10311 0.00675 1.00000
  O24 O 0.10311 0.00675 0.78077 1.00000
  O25 O 0.90010 0.64383 0.11243 1.00000
  O26 O 0.64383 0.11243 0.90010 1.00000
  O27 O 0.11243 0.90010 0.64383 1.00000
  O28 O 0.14383 0.40010 0.61243 1.00000
  O29 O 0.40010 0.61243 0.14383 1.00000
  O30 O 0.61243 0.14383 0.40010 1.00000
  O31 O 0.09990 0.35617 0.88757 1.00000
  O32 O 0.35617 0.88757 0.09990 1.00000
  O33 O 0.88757 0.09990 0.35617 1.00000
  O34 O 0.85617 0.59990 0.38757 1.00000
  O35 O 0.59990 0.38757 0.85617 1.00000
  O36 O 0.38757 0.85617 0.59990 1.00000
  O37 O 0.04255 0.32646 0.28533 1.00000
  O38 O 0.32646 0.28533 0.04255 1.00000
  O39 O 0.28533 0.04255 0.32646 1.00000
  O40 O 0.82646 0.54255 0.78533 1.00000
  O41 O 0.54255 0.78533 0.82646 1.00000
  O42 O 0.78533 0.82646 0.54255 1.00000
  O43 O 0.95745 0.67354 0.71467 1.00000
  O44 O 0.67354 0.71467 0.95745 1.00000
  O45 O 0.71467 0.95745 0.67354 1.00000
  O46 O 0.17354 0.45745 0.21467 1.00000
  O47 O 0.45745 0.21467 0.17354 1.00000
  O48 O 0.21467 0.17354 0.45745 1.00000
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