K2Pu2WO10

Alexandria ALEX

Alex-ID: agm010849754 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2Pu2WO10

Alex-ID

agm010849754

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

543.16

Å³

晶胞参数 a

6.9861

晶胞参数 b

6.9940

晶胞参数 c

11.5276

α 角

77.68

β 角

82.20

γ 角

83.54

组成

元素组成（原子分数）

组成信息

化学式

K2Pu2WO10

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0166

eV/atom

形成能

-2.7056

eV/atom

校正后总能量

-267.9750

原始总能量

-245.2272

电子结构

间接带隙

0.0254

直接带隙

0.0279

费米能级态密度

7.0719

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C2D10_121_spg2

分解产物

K2Pu(WO5)2 K2Pu2O7 PuO3

计算时间

2024-05-30 23:35:25.284668

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: agm010849754).

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 agm010849754
data_agm010849754
_cell_length_a     6.98610
_cell_length_b     6.99404
_cell_length_c     11.52758
_cell_angle_alpha  77.68444
_cell_angle_beta   82.19787
_cell_angle_gamma  83.54064
_cell_volume       543.15909
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.98349 0.00254 0.68896 1.00000
  K3 K 0.01651 0.99746 0.31104 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.76418 0.48140 0.45044 1.00000
  Pu2 Pu 0.23582 0.51860 0.54956 1.00000
  Pu3 Pu 0.69513 0.51237 0.76069 1.00000
  Pu4 Pu 0.30487 0.48763 0.23931 1.00000
  W1 W 0.17120 0.59724 0.89871 1.00000
  W2 W 0.82880 0.40276 0.10129 1.00000
  O1 O 0.11209 0.47106 0.07545 1.00000
  O2 O 0.88791 0.52894 0.92455 1.00000
  O3 O 0.91015 0.51298 0.60746 1.00000
  O4 O 0.08985 0.48702 0.39254 1.00000
  O5 O 0.78861 0.21339 0.50405 1.00000
  O6 O 0.21139 0.78661 0.49595 1.00000
  O7 O 0.74420 0.74707 0.39286 1.00000
  O8 O 0.25580 0.25293 0.60714 1.00000
  O9 O 0.14951 0.61701 0.74013 1.00000
  O10 O 0.85049 0.38299 0.25987 1.00000
  O11 O 0.65976 0.78027 0.73353 1.00000
  O12 O 0.34024 0.21973 0.26647 1.00000
  O13 O 0.46821 0.47963 0.38913 1.00000
  O14 O 0.53179 0.52037 0.61087 1.00000
  O15 O 0.72843 0.24492 0.79744 1.00000
  O16 O 0.27157 0.75508 0.20256 1.00000
  O17 O 0.41707 0.46836 0.89611 1.00000
  O18 O 0.58293 0.53164 0.10389 1.00000
  O19 O 0.18781 0.84544 0.90704 1.00000
  O20 O 0.81219 0.15456 0.09296 1.00000

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